N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide

C35H42ClN3O4 — CID 58437976

IUPACN-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN3O4/c1-6-22(2)43-33-20-31-27(18-32(33)42-5)19-34(41)39(35(31)26-9-13-28(36)14-10-26)30-15-11-25(12-16-30)23(3)38-17-7-8-29(21-38)37-24(4)40/h9-16,18,20,22-23,29,35H,6-8,17,19,21H2,1-5H3,(H,37,40)/t22-,23?,29+,35?/m1/s1
InChIKeyTXXIBWMHDIDBPA-OVRCFHBYSA-N
MW604.19 g/mol
LogP6.87
Rot. Bonds9

About N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide

N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide (PubChem CID 58437976) has the molecular formula C35H42ClN3O4 and a molecular weight of 604.19 g/mol. Its IUPAC name is N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide
PubChem CID58437976
Molecular FormulaC35H42ClN3O4
Molecular Weight604.19 g/mol
Exact Mass603.29
IUPAC NameN-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN3O4/c1-6-22(2)43-33-20-31-27(18-32(33)42-5)19-34(41)39(35(31)26-9-13-28(36)14-10-26)30-15-11-25(12-16-30)23(3)38-17-7-8-29(21-38)37-24(4)40/h9-16,18,20,22-23,29,35H,6-8,17,19,21H2,1-5H3,(H,37,40)/t22-,23?,29+,35?/m1/s1
InChIKeyTXXIBWMHDIDBPA-OVRCFHBYSA-N
XLogP6.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide (CID 58437976) is N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide?
The InChIKey is TXXIBWMHDIDBPA-OVRCFHBYSA-N. The full InChI is InChI=1S/C35H42ClN3O4/c1-6-22(2)43-33-20-31-27(18-32(33)42-5)19-34(41)39(35(31)26-9-13-28(36)14-10-26)30-15-11-25(12-16-30)23(3)38-17-7-8-29(21-38)37-24(4)40/h9-16,18,20,22-23,29,35H,6-8,17,19,21H2,1-5H3,(H,37,40)/t22-,23?,29+,35?/m1/s1.
What are the key properties of N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide?
N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide has a molecular weight of 604.19 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 58437976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).