(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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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).