(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H24N4O3 — CID 164632028

IUPAC(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1cc(N2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)ncn1
InChIInChI=1S/C16H24N4O3/c1-23-15-9-14(17-11-18-15)19-7-5-13-12(10-19)3-4-16(22)20(13)6-2-8-21/h9,11-13,21H,2-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyFMUNYDATCFRKHS-OLZOCXBDSA-N
MW320.39 g/mol
LogP0.68
Rot. Bonds5

About (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164632028) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164632028
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1cc(N2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)ncn1
InChIInChI=1S/C16H24N4O3/c1-23-15-9-14(17-11-18-15)19-7-5-13-12(10-19)3-4-16(22)20(13)6-2-8-21/h9,11-13,21H,2-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyFMUNYDATCFRKHS-OLZOCXBDSA-N
XLogP0.68
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-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-amino-6-methoxypyrimidin-4-yl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56885277
(6R)-2-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96399302
1-[6-(4-Methoxypyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-5,5-dimethylhexan-1-one
CID 137929783
8-(6-Methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155869542
(4,4-Difluoropiperidin-1-yl)-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanone
CID 163357861
N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 171328398
1-(4,4-Difluoropiperidin-1-yl)-2-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]ethan-1-one
CID 171993027
N-cyclopropyl-1'-(6-methoxypyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide
CID 56861783
(1R,5R,11aS)-3-(4-methoxypyrimidin-2-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56867419
1'-(6-Methoxypyrimidin-4-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
CID 56867604
2-(3-Methoxypropyl)-8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70740836
8-(2-Amino-6-methoxy-4-pyrimidinyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70754393

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164632028) is (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1cc(N2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)ncn1.
What is the InChIKey of (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FMUNYDATCFRKHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-23-15-9-14(17-11-18-15)19-7-5-13-12(10-19)3-4-16(22)20(13)6-2-8-21/h9,11-13,21H,2-8,10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 320.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164632028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).