(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H32N4O2 — CID 70714150

IUPAC(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ncn(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)c1C
InChIInChI=1S/C20H32N4O2/c1-14(2)7-10-24-18-8-9-22(11-17(18)5-6-19(24)25)20(26)12-23-13-21-15(3)16(23)4/h13-14,17-18H,5-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyJMKAVBQFFSVZPV-ZWKOTPCHSA-N
MW360.50 g/mol
LogP2.39
Rot. Bonds5

About (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70714150) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70714150
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ncn(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)c1C
InChIInChI=1S/C20H32N4O2/c1-14(2)7-10-24-18-8-9-22(11-17(18)5-6-19(24)25)20(26)12-23-13-21-15(3)16(23)4/h13-14,17-18H,5-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyJMKAVBQFFSVZPV-ZWKOTPCHSA-N
XLogP2.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-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-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70714150) is (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ncn(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)c1C.
What is the InChIKey of (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JMKAVBQFFSVZPV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-14(2)7-10-24-18-8-9-22(11-17(18)5-6-19(24)25)20(26)12-23-13-21-15(3)16(23)4/h13-14,17-18H,5-12H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 360.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70714150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).