adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

C180H200Cl6N12O23 — CID 158892576

About adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 158892576) has the molecular formula C180H200Cl6N12O23 and a molecular weight of 3112.36 g/mol. Its IUPAC name is adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
• PubChem CID: 158892576
• Molecular Formula: C180H200Cl6N12O23
• Molecular Weight: 3112.36 g/mol
• Exact Mass: 3107.30
• IUPAC Name: adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl.NC12CC3CC(CC(C3)C1)C2.O=C(Cl)CCl.O=C(Cl)CCl.O=Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.O=Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/2C33H35ClN2O4.2C31H34N2O3.C18H21NO2.C12H14N2O2.C10H17N.C8H6O3.2C2H2Cl2O/c2*1-40-32(39)27-13-25-24-4-2-3-5-26(24)35-30(25)31(36(27)29(38)18-34)23-8-6-22(7-9-23)28(37)17-33-14-19-10-20(15-33)12-21(11-19)16-33;2*1-36-30(35)26-13-24-23-4-2-3-5-25(23)32-29(24)28(33-26)22-8-6-21(7-9-22)27(34)17-31-14-18-10-19(15-31)12-20(11-18)16-31;20-11-12-1-3-16(4-2-12)17(21)19-18-8-13-5-14(9-18)7-15(6-13)10-18;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-5-6-1-3-7(4-2-6)8(10)11;2*3-1-2(4)5/h2*2-9,19-21,27,31,35H,10-18H2,1H3;2*2-9,18-20,26,28,32-33H,10-17H2,1H3;1-4,11,13-15H,5-10H2,(H,19,21);2-5,7,10,14H,6,13H2,1H3;7-9H,1-6,11H2;1-5H,(H,10,11);2*1H2/t19?,20?,21?,27-,31+,33?;19?,20?,21?,27-,31-,33?;18?,19?,20?,26-,28+,31?;18?,19?,20?,26-,28-,31?;;10-;;;;/m1111.1..../s1
• InChIKey: JEKQRTAHXJMWFG-VXQSTIHBSA-N
• XLogP: 33.39
• TPSA: 530.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3112.36
LogP ≤ 5	33.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?

The IUPAC name of adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (CID 158892576) is adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl.NC12CC3CC(CC(C3)C1)C2.O=C(Cl)CCl.O=C(Cl)CCl.O=Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.O=Cc1ccc(C(=O)O)cc1.

What is the InChIKey of adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?

The InChIKey is JEKQRTAHXJMWFG-VXQSTIHBSA-N. The full InChI is InChI=1S/2C33H35ClN2O4.2C31H34N2O3.C18H21NO2.C12H14N2O2.C10H17N.C8H6O3.2C2H2Cl2O/c2*1-40-32(39)27-13-25-24-4-2-3-5-26(24)35-30(25)31(36(27)29(38)18-34)23-8-6-22(7-9-23)28(37)17-33-14-19-10-20(15-33)12-21(11-19)16-33;2*1-36-30(35)26-13-24-23-4-2-3-5-25(23)32-29(24)28(33-26)22-8-6-21(7-9-22)27(34)17-31-14-18-10-19(15-31)12-20(11-18)16-31;20-11-12-1-3-16(4-2-12)17(21)19-18-8-13-5-14(9-18)7-15(6-13)10-18;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-5-6-1-3-7(4-2-6)8(10)11;2*3-1-2(4)5/h2*2-9,19-21,27,31,35H,10-18H2,1H3;2*2-9,18-20,26,28,32-33H,10-17H2,1H3;1-4,11,13-15H,5-10H2,(H,19,21);2-5,7,10,14H,6,13H2,1H3;7-9H,1-6,11H2;1-5H,(H,10,11);2*1H2/t19?,20?,21?,27-,31+,33?;19?,20?,21?,27-,31-,33?;18?,19?,20?,26-,28+,31?;18?,19?,20?,26-,28-,31?;;10-;;;;/m1111.1..../s1.

What are the key properties of adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?

adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 3112.36 g/mol, XLogP of 33.39, 32 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for adamantan-1-amine;N-(1-adamantyl)-4-formylbenzamide;bis(2-chloroacetyl chloride);4-formylbenzoic acid;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-[4-[2-(1-adamantyl)acetyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 158892576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).