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

C16H26N4O — CID 56906800

IUPAC(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21
InChIInChI=1S/C16H26N4O/c1-12(2)9-20-14-5-8-19(11-15-17-6-7-18-15)10-13(14)3-4-16(20)21/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyRBBHMYZXOHJBSZ-UONOGXRCSA-N
MW290.41 g/mol
LogP1.88
Rot. Bonds4

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

(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56906800) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56906800
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21
InChIInChI=1S/C16H26N4O/c1-12(2)9-20-14-5-8-19(11-15-17-6-7-18-15)10-13(14)3-4-16(20)21/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyRBBHMYZXOHJBSZ-UONOGXRCSA-N
XLogP1.88
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-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 (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56906800) is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RBBHMYZXOHJBSZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)9-20-14-5-8-19(11-15-17-6-7-18-15)10-13(14)3-4-16(20)21/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 290.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56906800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).