2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide

C36H46ClN5O4 — CID 58437830

About 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide

2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide (PubChem CID 58437830) has the molecular formula C36H46ClN5O4 and a molecular weight of 648.25 g/mol. Its IUPAC name is 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide
• PubChem CID: 58437830
• Molecular Formula: C36H46ClN5O4
• Molecular Weight: 648.25 g/mol
• Exact Mass: 647.32
• IUPAC Name: 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide
• SMILES: CCNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1
• InChI: InChI=1S/C36H46ClN5O4/c1-6-38-34(43)21-39-28-13-7-24(8-14-28)22-41(4)33-16-15-29(20-40-33)42-35(44)18-26-17-31(45-5)32(46-23(2)3)19-30(26)36(42)25-9-11-27(37)12-10-25/h9-12,15-17,19-20,23-24,28,36,39H,6-8,13-14,18,21-22H2,1-5H3,(H,38,43)/t24?,28?,36-/m0/s1
• InChIKey: ODDDZAPASZRIFQ-ZUWXBNTRSA-N
• XLogP: 5.93
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.25
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide?

The IUPAC name of 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide (CID 58437830) is 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide.

What is the SMILES notation for 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide?

The canonical SMILES for 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide is CCNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1.

What is the InChIKey of 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide?

The InChIKey is ODDDZAPASZRIFQ-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H46ClN5O4/c1-6-38-34(43)21-39-28-13-7-24(8-14-28)22-41(4)33-16-15-29(20-40-33)42-35(44)18-26-17-31(45-5)32(46-23(2)3)19-30(26)36(42)25-9-11-27(37)12-10-25/h9-12,15-17,19-20,23-24,28,36,39H,6-8,13-14,18,21-22H2,1-5H3,(H,38,43)/t24?,28?,36-/m0/s1.

What are the key properties of 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide?

2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide has a molecular weight of 648.25 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide is sourced from PubChem (CID 58437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).