(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H30N4O2 — CID 70709080

IUPAC(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)c1nccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)n1
InChIInChI=1S/C19H30N4O2/c1-14(2)19-20-8-6-16(21-19)13-22-10-7-17-15(12-22)4-5-18(25)23(17)9-3-11-24/h6,8,14-15,17,24H,3-5,7,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyKAMARCJHGISXAL-DOTOQJQBSA-N
MW346.48 g/mol
LogP1.80
Rot. Bonds6

About (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70709080) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70709080
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)c1nccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)n1
InChIInChI=1S/C19H30N4O2/c1-14(2)19-20-8-6-16(21-19)13-22-10-7-17-15(12-22)4-5-18(25)23(17)9-3-11-24/h6,8,14-15,17,24H,3-5,7,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyKAMARCJHGISXAL-DOTOQJQBSA-N
XLogP1.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883810
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837
4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56870343
(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902353
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885270
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154885383
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902771
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70758891
(4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70717355
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70709080) is (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)c1nccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)n1.
What is the InChIKey of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KAMARCJHGISXAL-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)19-20-8-6-16(21-19)13-22-10-7-17-15(12-22)4-5-18(25)23(17)9-3-11-24/h6,8,14-15,17,24H,3-5,7,9-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70709080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).