8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C35H38ClN7O — CID 158644317

About 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 158644317) has the molecular formula C35H38ClN7O and a molecular weight of 608.19 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 158644317
• Molecular Formula: C35H38ClN7O
• Molecular Weight: 608.19 g/mol
• Exact Mass: 607.28
• IUPAC Name: 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C35H38ClN7O/c1-6-21-18-38-31-27(30(21)39-20-34(2,3)4)16-23(17-28(31)36)40-32(25-8-7-9-26-24(25)12-15-37-33(26)44-5)29-19-43(42-41-29)35(13-14-35)22-10-11-22/h1,7-9,12,15-19,22,32,40-42H,10-11,13-14,20H2,2-5H3,(H,38,39)/t32-/m0/s1
• InChIKey: AXNSDLZBOKHTPM-YTTGMZPUSA-N
• XLogP: 7.15
• TPSA: 86.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.19
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 158644317) is 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is AXNSDLZBOKHTPM-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H38ClN7O/c1-6-21-18-38-31-27(30(21)39-20-34(2,3)4)16-23(17-28(31)36)40-32(25-8-7-9-26-24(25)12-15-37-33(26)44-5)29-19-43(42-41-29)35(13-14-35)22-10-11-22/h1,7-9,12,15-19,22,32,40-42H,10-11,13-14,20H2,2-5H3,(H,38,39)/t32-/m0/s1.

What are the key properties of 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 608.19 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 158644317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).