(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O2 — CID 137117566

IUPAC(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)n1
InChIInChI=1S/C18H26N4O2/c1-11-9-16(23)20-18(19-11)12(2)21-8-7-15-13(10-21)3-6-17(24)22(15)14-4-5-14/h9,12-15H,3-8,10H2,1-2H3,(H,19,20,23)/t12-,13+,15+/m0/s1
InChIKeyQWXVIXLOIVNCJR-GZBFAFLISA-N
MW330.43 g/mol
LogP1.61
Rot. Bonds3

About (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 137117566) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID137117566
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)n1
InChIInChI=1S/C18H26N4O2/c1-11-9-16(23)20-18(19-11)12(2)21-8-7-15-13(10-21)3-6-17(24)22(15)14-4-5-14/h9,12-15H,3-8,10H2,1-2H3,(H,19,20,23)/t12-,13+,15+/m0/s1
InChIKeyQWXVIXLOIVNCJR-GZBFAFLISA-N
XLogP1.61
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 72906191
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-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233452
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
N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233446
2-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70734724
N-[(6-hydroxy-4-pyrimidinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136231805
N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(1-methyl-3-piperidinyl)propanamide
CID 136233453
2-[1-[(2S)-1,2-dimethylpiperidine-2-carbonyl]piperidin-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 136715631
2-[1-[(2R)-1,2-dimethylpiperidine-2-carbonyl]piperidin-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 136715632
2-[1-(1,2-dimethylpiperidine-2-carbonyl)piperidin-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 136804106

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 137117566) is (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(=O)[nH]c([C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)n1.
What is the InChIKey of (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is QWXVIXLOIVNCJR-GZBFAFLISA-N. The full InChI is InChI=1S/C18H26N4O2/c1-11-9-16(23)20-18(19-11)12(2)21-8-7-15-13(10-21)3-6-17(24)22(15)14-4-5-14/h9,12-15H,3-8,10H2,1-2H3,(H,19,20,23)/t12-,13+,15+/m0/s1.
What are the key properties of (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 330.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 137117566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).