N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H32N4O4 — CID 143232706

IUPACN-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)N2CCC(N3CCOCC3=O)CC2)cc1
InChIInChI=1S/C27H32N4O4/c1-19-6-8-22(9-7-19)28-27(34)31-17-21-5-3-2-4-20(21)16-24(31)26(33)29-12-10-23(11-13-29)30-14-15-35-18-25(30)32/h2-9,23-24H,10-18H2,1H3,(H,28,34)
InChIKeyCLMFKZDREISPQS-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.80
Rot. Bonds3

About N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 143232706) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID143232706
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)N2CCC(N3CCOCC3=O)CC2)cc1
InChIInChI=1S/C27H32N4O4/c1-19-6-8-22(9-7-19)28-27(34)31-17-21-5-3-2-4-20(21)16-24(31)26(33)29-12-10-23(11-13-29)30-14-15-35-18-25(30)32/h2-9,23-24H,10-18H2,1H3,(H,28,34)
InChIKeyCLMFKZDREISPQS-UHFFFAOYSA-N
XLogP2.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

4-[1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797290
(2R)-1-N-(4-chlorophenyl)-4-oxo-2-N-[4-(3-oxomorpholin-4-yl)cyclohexyl]pyrrolidine-1,2-dicarboxamide
CID 142946535
(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
CID 131993361
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900941
1-(4-chlorophenyl)-3-[1-(2-methylphenyl)-2-oxo-2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]ethyl]urea
CID 58674798
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
2-(4-benzylpiperazine-1-carbonyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 143048908
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 143232706) is N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)N2CCC(N3CCOCC3=O)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CLMFKZDREISPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-19-6-8-22(9-7-19)28-27(34)31-17-21-5-3-2-4-20(21)16-24(31)26(33)29-12-10-23(11-13-29)30-14-15-35-18-25(30)32/h2-9,23-24H,10-18H2,1H3,(H,28,34).
What are the key properties of N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 143232706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).