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

C37H48ClN5O4 — CID 67390081

IUPAC2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)NC(C)C)CC3)cn1)C(=O)C2
InChIInChI=1S/C37H48ClN5O4/c1-23(2)41-35(44)21-39-29-13-7-25(8-14-29)22-42(5)30-15-16-34(40-20-30)43-36(45)18-27-17-32(46-6)33(47-24(3)4)19-31(27)37(43)26-9-11-28(38)12-10-26/h9-12,15-17,19-20,23-25,29,37,39H,7-8,13-14,18,21-22H2,1-6H3,(H,41,44)/t25?,29?,37-/m0/s1
InChIKeyPRGKKFTZJNCCFY-JICLPIITSA-N
MW662.28 g/mol
LogP6.32
Rot. Bonds12

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

2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide (PubChem CID 67390081) has the molecular formula C37H48ClN5O4 and a molecular weight of 662.28 g/mol. Its IUPAC name is 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
PubChem CID67390081
Molecular FormulaC37H48ClN5O4
Molecular Weight662.28 g/mol
Exact Mass661.34
IUPAC Name2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)NC(C)C)CC3)cn1)C(=O)C2
InChIInChI=1S/C37H48ClN5O4/c1-23(2)41-35(44)21-39-29-13-7-25(8-14-29)22-42(5)30-15-16-34(40-20-30)43-36(45)18-27-17-32(46-6)33(47-24(3)4)19-31(27)37(43)26-9-11-28(38)12-10-26/h9-12,15-17,19-20,23-25,29,37,39H,7-8,13-14,18,21-22H2,1-6H3,(H,41,44)/t25?,29?,37-/m0/s1
InChIKeyPRGKKFTZJNCCFY-JICLPIITSA-N
XLogP6.32
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.28
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide (CID 67390081) is 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)NC(C)C)CC3)cn1)C(=O)C2.
What is the InChIKey of 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide?
The InChIKey is PRGKKFTZJNCCFY-JICLPIITSA-N. The full InChI is InChI=1S/C37H48ClN5O4/c1-23(2)41-35(44)21-39-29-13-7-25(8-14-29)22-42(5)30-15-16-34(40-20-30)43-36(45)18-27-17-32(46-6)33(47-24(3)4)19-31(27)37(43)26-9-11-28(38)12-10-26/h9-12,15-17,19-20,23-25,29,37,39H,7-8,13-14,18,21-22H2,1-6H3,(H,41,44)/t25?,29?,37-/m0/s1.
What are the key properties of 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide?
2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide has a molecular weight of 662.28 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 67390081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).