4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide

C35H41ClN2O5 — CID 90144502

IUPAC4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C35H41ClN2O5/c1-21(2)43-31-20-29-24(18-30(31)42-5)19-32(39)38(33(29)22-8-14-27(36)15-9-22)28-16-12-26(13-17-28)35(3,41)25-10-6-23(7-11-25)34(40)37-4/h8-9,12-18,20-21,23,25,33,41H,6-7,10-11,19H2,1-5H3,(H,37,40)/t23?,25?,33-,35?/m0/s1
InChIKeyVZYZHPFTGYJOBP-NXJYKDBRSA-N
MW605.18 g/mol
LogP6.57
Rot. Bonds8

About 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide

4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 90144502) has the molecular formula C35H41ClN2O5 and a molecular weight of 605.18 g/mol. Its IUPAC name is 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID90144502
Molecular FormulaC35H41ClN2O5
Molecular Weight605.18 g/mol
Exact Mass604.27
IUPAC Name4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C35H41ClN2O5/c1-21(2)43-31-20-29-24(18-30(31)42-5)19-32(39)38(33(29)22-8-14-27(36)15-9-22)28-16-12-26(13-17-28)35(3,41)25-10-6-23(7-11-25)34(40)37-4/h8-9,12-18,20-21,23,25,33,41H,6-7,10-11,19H2,1-5H3,(H,37,40)/t23?,25?,33-,35?/m0/s1
InChIKeyVZYZHPFTGYJOBP-NXJYKDBRSA-N
XLogP6.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide (CID 90144502) is 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is VZYZHPFTGYJOBP-NXJYKDBRSA-N. The full InChI is InChI=1S/C35H41ClN2O5/c1-21(2)43-31-20-29-24(18-30(31)42-5)19-32(39)38(33(29)22-8-14-27(36)15-9-22)28-16-12-26(13-17-28)35(3,41)25-10-6-23(7-11-25)34(40)37-4/h8-9,12-18,20-21,23,25,33,41H,6-7,10-11,19H2,1-5H3,(H,37,40)/t23?,25?,33-,35?/m0/s1.
What are the key properties of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide?
4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 605.18 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 90144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).