[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone

C20H30N4O2 — CID 72864267

IUPAC[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
SMILESCc1nc(C2CC2)ncc1C(=O)N1CC[C@@]2(O)CCN(C(C)C)C[C@H]2C1
InChIInChI=1S/C20H30N4O2/c1-13(2)23-8-6-20(26)7-9-24(12-16(20)11-23)19(25)17-10-21-18(15-4-5-15)22-14(17)3/h10,13,15-16,26H,4-9,11-12H2,1-3H3/t16-,20-/m0/s1
InChIKeyDTPWKIAEDGROLF-JXFKEZNVSA-N
MW358.49 g/mol
LogP1.97
Rot. Bonds3

About [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone

[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone (PubChem CID 72864267) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
PubChem CID72864267
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
SMILESCc1nc(C2CC2)ncc1C(=O)N1CC[C@@]2(O)CCN(C(C)C)C[C@H]2C1
InChIInChI=1S/C20H30N4O2/c1-13(2)23-8-6-20(26)7-9-24(12-16(20)11-23)19(25)17-10-21-18(15-4-5-15)22-14(17)3/h10,13,15-16,26H,4-9,11-12H2,1-3H3/t16-,20-/m0/s1
InChIKeyDTPWKIAEDGROLF-JXFKEZNVSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 56878787
(2-cyclopropyl-4-methylpyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74235155
(2-cyclopropyl-4-methylpyrimidin-5-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 70736964
(4-benzylpiperazin-1-yl)-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 100752948
1-[2-(4,4-dimethylcyclohexyl)-4-methylpyrimidin-5-yl]ethanone
CID 65389490
(2,4-dimethylpyrimidin-5-yl)-[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 97142002
1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073747
[4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92636049
(2S,4S)-4-amino-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713832
[4a-hydroxy-7-(2-methylpyrimidine-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 156607214
[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110248102
cyclobutyl-[(3R)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640303

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone (CID 72864267) is [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone is Cc1nc(C2CC2)ncc1C(=O)N1CC[C@@]2(O)CCN(C(C)C)C[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone?
The InChIKey is DTPWKIAEDGROLF-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13(2)23-8-6-20(26)7-9-24(12-16(20)11-23)19(25)17-10-21-18(15-4-5-15)22-14(17)3/h10,13,15-16,26H,4-9,11-12H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone?
[(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72864267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).