(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H31N3O3 — CID 66573589

IUPAC(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1
InChIInChI=1S/C30H31N3O3/c1-21-10-12-22(13-11-21)29(35)33-20-24-8-4-3-7-23(24)19-27(33)30(36)31(2)25-14-16-26(17-15-25)32-18-6-5-9-28(32)34/h3-4,7-8,10-17,27H,5-6,9,18-20H2,1-2H3/t27-/m0/s1
InChIKeyFHGPKDLKPMWEAD-MHZLTWQESA-N
MW481.60 g/mol
LogP4.74
Rot. Bonds4

About (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 66573589) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID66573589
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1
InChIInChI=1S/C30H31N3O3/c1-21-10-12-22(13-11-21)29(35)33-20-24-8-4-3-7-23(24)19-27(33)30(36)31(2)25-14-16-26(17-15-25)32-18-6-5-9-28(32)34/h3-4,7-8,10-17,27H,5-6,9,18-20H2,1-2H3/t27-/m0/s1
InChIKeyFHGPKDLKPMWEAD-MHZLTWQESA-N
XLogP4.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
CID 124946449
2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
CID 124946448
(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 66573783
N-methyl-N-naphthalen-2-yl-4-(2-oxopiperidin-1-yl)benzamide
CID 55429642
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
N'-methyl-4-(2-oxopiperidin-1-yl)-N'-phenylbenzohydrazide
CID 18121150
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 124977849
3-(dimethylamino)-N'-[4-(2-oxopiperidin-1-yl)benzoyl]benzohydrazide
CID 35768592
N-methoxy-N-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 134040883

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 66573589) is (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1.
What is the InChIKey of (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FHGPKDLKPMWEAD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21-10-12-22(13-11-21)29(35)33-20-24-8-4-3-7-23(24)19-27(33)30(36)31(2)25-14-16-26(17-15-25)32-18-6-5-9-28(32)34/h3-4,7-8,10-17,27H,5-6,9,18-20H2,1-2H3/t27-/m0/s1.
What are the key properties of (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 66573589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).