4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride

C95H130Cl3IN22O10 — CID 167618867

About 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride (PubChem CID 167618867) has the molecular formula C95H130Cl3IN22O10 and a molecular weight of 1973.49 g/mol. Its IUPAC name is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride.

Molecular Properties

• Compound Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride
• PubChem CID: 167618867
• Molecular Formula: C95H130Cl3IN22O10
• Molecular Weight: 1973.49 g/mol
• Exact Mass: 1970.85
• IUPAC Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride
• SMILES: CC(C)(C)OC(=O)NC1CCCCc2cc(-c3ccnc(N)c3N)ccc21.CC(C)I.CC1(c2noc(C(=O)NC3CCCCc4cc(-c5ccnc(N)c5N)ccc43)n2)CC1.COC(=O)c1nc(C2(C)CC2)no1.Cc1n[nH]c(C)c1C=O.Cc1nn(C(C)C)c(C)c1C=O.Cc1nn(C(C)C)c(C)c1C=O.Cl.Cl.Cl.Nc1nccc(-c2ccc3c(c2)CCCCC3N)c1N
• InChI: InChI=1S/C23H26N6O2.C21H28N4O2.C16H20N4.2C9H14N2O.C8H10N2O3.C6H8N2O.C3H7I.3ClH/c1-23(9-10-23)22-28-21(31-29-22)20(30)27-17-5-3-2-4-13-12-14(6-7-15(13)17)16-8-11-26-19(25)18(16)24;1-21(2,3)27-20(26)25-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-24-19(23)18(16)22;17-14-4-2-1-3-10-9-11(5-6-12(10)14)13-7-8-20-16(19)15(13)18;2*1-6(2)11-8(4)9(5-12)7(3)10-11;1-8(3-4-8)7-9-5(13-10-7)6(11)12-2;1-4-6(3-9)5(2)8-7-4;1-3(2)4;;;/h6-8,11-12,17H,2-5,9-10,24H2,1H3,(H2,25,26)(H,27,30);8-12,17H,4-7,22H2,1-3H3,(H2,23,24)(H,25,26);5-9,14H,1-4,17-18H2,(H2,19,20);2*5-6H,1-4H3;3-4H2,1-2H3;3H,1-2H3,(H,7,8);3H,1-2H3;3*1H
• InChIKey: YMXDOQDLPDJBKY-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 507.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.49
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride?

The IUPAC name of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride (CID 167618867) is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride.

What is the SMILES notation for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride?

The canonical SMILES for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride is CC(C)(C)OC(=O)NC1CCCCc2cc(-c3ccnc(N)c3N)ccc21.CC(C)I.CC1(c2noc(C(=O)NC3CCCCc4cc(-c5ccnc(N)c5N)ccc43)n2)CC1.COC(=O)c1nc(C2(C)CC2)no1.Cc1n[nH]c(C)c1C=O.Cc1nn(C(C)C)c(C)c1C=O.Cc1nn(C(C)C)c(C)c1C=O.Cl.Cl.Cl.Nc1nccc(-c2ccc3c(c2)CCCCC3N)c1N.

What is the InChIKey of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride?

The InChIKey is YMXDOQDLPDJBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.C21H28N4O2.C16H20N4.2C9H14N2O.C8H10N2O3.C6H8N2O.C3H7I.3ClH/c1-23(9-10-23)22-28-21(31-29-22)20(30)27-17-5-3-2-4-13-12-14(6-7-15(13)17)16-8-11-26-19(25)18(16)24;1-21(2,3)27-20(26)25-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-24-19(23)18(16)22;17-14-4-2-1-3-10-9-11(5-6-12(10)14)13-7-8-20-16(19)15(13)18;2*1-6(2)11-8(4)9(5-12)7(3)10-11;1-8(3-4-8)7-9-5(13-10-7)6(11)12-2;1-4-6(3-9)5(2)8-7-4;1-3(2)4;;;/h6-8,11-12,17H,2-5,9-10,24H2,1H3,(H2,25,26)(H,27,30);8-12,17H,4-7,22H2,1-3H3,(H2,23,24)(H,25,26);5-9,14H,1-4,17-18H2,(H2,19,20);2*5-6H,1-4H3;3-4H2,1-2H3;3H,1-2H3,(H,7,8);3H,1-2H3;3*1H.

What are the key properties of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride?

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride has a molecular weight of 1973.49 g/mol, XLogP of 19.02, 14 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyridine-2,3-diamine;tert-butyl N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide;bis(3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde);3,5-dimethyl-1H-pyrazole-4-carbaldehyde;2-iodopropane;methyl 3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxylate;trihydrochloride is sourced from PubChem (CID 167618867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).