N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide

C37H46ClN3O4 — CID 58438175

IUPACN-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C37H46ClN3O4/c1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2/h10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42)/t24-,25?,29?,37+/m1/s1
InChIKeyCKRMTHWXSWZXBS-ZMGAMNBYSA-N
MW632.25 g/mol
LogP7.73
Rot. Bonds11

About N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide

N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide (PubChem CID 58438175) has the molecular formula C37H46ClN3O4 and a molecular weight of 632.25 g/mol. Its IUPAC name is N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
PubChem CID58438175
Molecular FormulaC37H46ClN3O4
Molecular Weight632.25 g/mol
Exact Mass631.32
IUPAC NameN-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C37H46ClN3O4/c1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2/h10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42)/t24-,25?,29?,37+/m1/s1
InChIKeyCKRMTHWXSWZXBS-ZMGAMNBYSA-N
XLogP7.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.25
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide (CID 58438175) is N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?
The InChIKey is CKRMTHWXSWZXBS-ZMGAMNBYSA-N. The full InChI is InChI=1S/C37H46ClN3O4/c1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2/h10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42)/t24-,25?,29?,37+/m1/s1.
What are the key properties of N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide has a molecular weight of 632.25 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide is sourced from PubChem (CID 58438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).