(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O3 — CID 56903942

IUPAC(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ncc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O3/c1-11(2)9-22-15-6-7-21(10-13(15)4-5-16(22)23)18(25)14-8-19-12(3)20-17(14)24/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t13-,15+/m0/s1
InChIKeyVVQYDPKFUXDKCS-DZGCQCFKSA-N
MW346.43 g/mol
LogP1.19
Rot. Bonds3

About (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903942) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903942
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ncc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O3/c1-11(2)9-22-15-6-7-21(10-13(15)4-5-16(22)23)18(25)14-8-19-12(3)20-17(14)24/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t13-,15+/m0/s1
InChIKeyVVQYDPKFUXDKCS-DZGCQCFKSA-N
XLogP1.19
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

2-methyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217038
N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136262771
(4aS*,8aR*)-6-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56885417
(4aS*,8aR*)-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56906413
(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70734080
(6S)-2-cyclopentyl-8-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96375489
8-[(2-Cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70736617
9-N,9-N,6-trimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3,9-dicarboxamide
CID 54178618
N-cyclopropyl-1'-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide
CID 56760168
(4aS*,8aR*)-1-butyl-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897289
2-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one
CID 70716004
2-Cyclopentyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70724597

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903942) is (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ncc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1.
What is the InChIKey of (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VVQYDPKFUXDKCS-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11(2)9-22-15-6-7-21(10-13(15)4-5-16(22)23)18(25)14-8-19-12(3)20-17(14)24/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.43 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).