6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

C29H30ClN5O3 — CID 156906271

About 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (PubChem CID 156906271) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
• PubChem CID: 156906271
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
• SMILES: CN(CCO)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1
• InChI: InChI=1S/C29H30ClN5O3/c1-35(11-12-36)27-9-6-20(16-33-27)15-32-19-29(10-13-38-26-8-7-22(30)14-24(26)29)28(37)34-25-18-31-17-21-4-2-3-5-23(21)25/h2-9,14,16-18,32,36H,10-13,15,19H2,1H3,(H,34,37)
• InChIKey: FLVRAXDXEKIINQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The IUPAC name of 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (CID 156906271) is 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

What is the SMILES notation for 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The canonical SMILES for 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is CN(CCO)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1.

What is the InChIKey of 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The InChIKey is FLVRAXDXEKIINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-35(11-12-36)27-9-6-20(16-33-27)15-32-19-29(10-13-38-26-8-7-22(30)14-24(26)29)28(37)34-25-18-31-17-21-4-2-3-5-23(21)25/h2-9,14,16-18,32,36H,10-13,15,19H2,1H3,(H,34,37).

What are the key properties of 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 156906271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).