N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

C32H38N4O3 — CID 67401860

IUPACN-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)c(C(=O)N3CCC(N(C)C)CC3)cc2c1
InChIInChI=1S/C32H38N4O3/c1-20-4-7-23(30(37)33-25-9-10-25)17-28(20)22-8-11-27-24(16-22)18-29(36(31(27)38)19-21-5-6-21)32(39)35-14-12-26(13-15-35)34(2)3/h4,7-8,11,16-18,21,25-26H,5-6,9-10,12-15,19H2,1-3H3,(H,33,37)
InChIKeySOTAVCQWWUWHRY-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.45
Rot. Bonds7

About N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 67401860) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
PubChem CID67401860
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC NameN-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)c(C(=O)N3CCC(N(C)C)CC3)cc2c1
InChIInChI=1S/C32H38N4O3/c1-20-4-7-23(30(37)33-25-9-10-25)17-28(20)22-8-11-27-24(16-22)18-29(36(31(27)38)19-21-5-6-21)32(39)35-14-12-26(13-15-35)34(2)3/h4,7-8,11,16-18,21,25-26H,5-6,9-10,12-15,19H2,1-3H3,(H,33,37)
InChIKeySOTAVCQWWUWHRY-UHFFFAOYSA-N
XLogP4.45
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
CID 25020456
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
CID 140735009
3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 25020620
N-cyclopropyl-3-[2-[3-(dimethylamino)propyl]quinazolin-6-yl]-4-methylbenzamide
CID 58829067
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
3-(3-benzyl-4-oxoquinazolin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 11177317
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
N-cyclopropyl-3-[4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-4-methylbenzamide
CID 91394925
3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848989
N-cyclopropyl-4-methyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)-1,2-benzoxazol-6-yl]benzamide
CID 10251505

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (CID 67401860) is N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)c(C(=O)N3CCC(N(C)C)CC3)cc2c1.
What is the InChIKey of N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The InChIKey is SOTAVCQWWUWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-20-4-7-23(30(37)33-25-9-10-25)17-28(20)22-8-11-27-24(16-22)18-29(36(31(27)38)19-21-5-6-21)32(39)35-14-12-26(13-15-35)34(2)3/h4,7-8,11,16-18,21,25-26H,5-6,9-10,12-15,19H2,1-3H3,(H,33,37).
What are the key properties of N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 526.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 67401860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).