(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione

C18H24N2O4 — CID 175184868

IUPAC(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione
SMILESCCCCN1C[C@H]2NC(=O)c3c(OC)cc(OC)cc3[C@@H]2CC1=O
InChIInChI=1S/C18H24N2O4/c1-4-5-6-20-10-14-12(9-16(20)21)13-7-11(23-2)8-15(24-3)17(13)18(22)19-14/h7-8,12,14H,4-6,9-10H2,1-3H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyVFHXUYIZWHCKFS-GXTWGEPZSA-N
MW332.40 g/mol
LogP1.93
Rot. Bonds5

About (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione

(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione (PubChem CID 175184868) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione.

Molecular Properties

Compound Name(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione
PubChem CID175184868
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione
SMILESCCCCN1C[C@H]2NC(=O)c3c(OC)cc(OC)cc3[C@@H]2CC1=O
InChIInChI=1S/C18H24N2O4/c1-4-5-6-20-10-14-12(9-16(20)21)13-7-11(23-2)8-15(24-3)17(13)18(22)19-14/h7-8,12,14H,4-6,9-10H2,1-3H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyVFHXUYIZWHCKFS-GXTWGEPZSA-N
XLogP1.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione?
The IUPAC name of (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione (CID 175184868) is (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione.
What is the SMILES notation for (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione?
The canonical SMILES for (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione is CCCCN1C[C@H]2NC(=O)c3c(OC)cc(OC)cc3[C@@H]2CC1=O.
What is the InChIKey of (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione?
The InChIKey is VFHXUYIZWHCKFS-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-5-6-20-10-14-12(9-16(20)21)13-7-11(23-2)8-15(24-3)17(13)18(22)19-14/h7-8,12,14H,4-6,9-10H2,1-3H3,(H,19,22)/t12-,14+/m0/s1.
What are the key properties of (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione?
(4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione has a molecular weight of 332.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-3-butyl-7,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-benzo[c][1,7]naphthyridine-2,6-dione is sourced from PubChem (CID 175184868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).