methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C36H43N3O6 — CID 153425996

IUPACmethyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(C5)C3)C4)cc2)N1
InChIInChI=1S/C36H43N3O6/c1-35(2,3)45-34(42)39-31(36-17-20-13-21(18-36)15-22(14-20)19-36)33(41)44-24-11-9-23(10-12-24)29-30-26(16-28(38-29)32(40)43-4)25-7-5-6-8-27(25)37-30/h5-12,20-22,28-29,31,37-38H,13-19H2,1-4H3,(H,39,42)/t20?,21?,22?,28-,29+,31-,36?/m1/s1
InChIKeyFLVQVISUOGYZMC-BZQGVALESA-N
MW613.76 g/mol
LogP5.96
Rot. Bonds6

About methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 153425996) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID153425996
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Namemethyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(C5)C3)C4)cc2)N1
InChIInChI=1S/C36H43N3O6/c1-35(2,3)45-34(42)39-31(36-17-20-13-21(18-36)15-22(14-20)19-36)33(41)44-24-11-9-23(10-12-24)29-30-26(16-28(38-29)32(40)43-4)25-7-5-6-8-27(25)37-30/h5-12,20-22,28-29,31,37-38H,13-19H2,1-4H3,(H,39,42)/t20?,21?,22?,28-,29+,31-,36?/m1/s1
InChIKeyFLVQVISUOGYZMC-BZQGVALESA-N
XLogP5.96
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 153425996) is methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C34CC5CC(CC(C5)C3)C4)cc2)N1.
What is the InChIKey of methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FLVQVISUOGYZMC-BZQGVALESA-N. The full InChI is InChI=1S/C36H43N3O6/c1-35(2,3)45-34(42)39-31(36-17-20-13-21(18-36)15-22(14-20)19-36)33(41)44-24-11-9-23(10-12-24)29-30-26(16-28(38-29)32(40)43-4)25-7-5-6-8-27(25)37-30/h5-12,20-22,28-29,31,37-38H,13-19H2,1-4H3,(H,39,42)/t20?,21?,22?,28-,29+,31-,36?/m1/s1.
What are the key properties of methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-[4-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 153425996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).