(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H22N4O2 — CID 167949850

IUPAC(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1
InChIInChI=1S/C21H22N4O2/c26-20(23-16-7-8-16)18-11-14-3-1-2-4-15(14)12-25(18)21(27)17-9-10-22-19(24-17)13-5-6-13/h1-4,9-10,13,16,18H,5-8,11-12H2,(H,23,26)/t18-/m1/s1
InChIKeyFECKMOSJIICUAK-GOSISDBHSA-N
MW362.43 g/mol
LogP2.20
Rot. Bonds4

About (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167949850) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167949850
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1
InChIInChI=1S/C21H22N4O2/c26-20(23-16-7-8-16)18-11-14-3-1-2-4-15(14)12-25(18)21(27)17-9-10-22-19(24-17)13-5-6-13/h1-4,9-10,13,16,18H,5-8,11-12H2,(H,23,26)/t18-/m1/s1
InChIKeyFECKMOSJIICUAK-GOSISDBHSA-N
XLogP2.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125150886
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303
(2S)-1-(2-cyclopropylpyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 125149419
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
1-(2-cyclopropylpyrimidine-4-carbonyl)-N-(2-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 86939370
(3S)-2-acetyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95766903
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136584999
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55438051
(2-cyclopropylpyrimidin-4-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 125118280
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55992957

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167949850) is (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC1CC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1.
What is the InChIKey of (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FECKMOSJIICUAK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(23-16-7-8-16)18-11-14-3-1-2-4-15(14)12-25(18)21(27)17-9-10-22-19(24-17)13-5-6-13/h1-4,9-10,13,16,18H,5-8,11-12H2,(H,23,26)/t18-/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).