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

C20H29N3O3 — CID 164631090

IUPAC(4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21
InChIInChI=1S/C20H29N3O3/c1-13(2)11-23-17-9-10-22(12-14(17)7-8-18(23)24)20(25)19-15-5-3-4-6-16(15)21-26-19/h13-14,17H,3-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyVNRKXVIDTSOFJO-PBHICJAKSA-N
MW359.47 g/mol
LogP2.66
Rot. Bonds3

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

(4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164631090) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164631090
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21
InChIInChI=1S/C20H29N3O3/c1-13(2)11-23-17-9-10-22(12-14(17)7-8-18(23)24)20(25)19-15-5-3-4-6-16(15)21-26-19/h13-14,17H,3-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyVNRKXVIDTSOFJO-PBHICJAKSA-N
XLogP2.66
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164631090) is (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VNRKXVIDTSOFJO-PBHICJAKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-13(2)11-23-17-9-10-22(12-14(17)7-8-18(23)24)20(25)19-15-5-3-4-6-16(15)21-26-19/h13-14,17H,3-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164631090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).