4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid

C20H22N2O2 — CID 90040686

IUPAC4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid
SMILESCc1ccc2c(c1)[C@@H]1NCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C20H22N2O2/c1-12-4-9-17-16(11-12)19-15(3-2-10-21-19)18(22-17)13-5-7-14(8-6-13)20(23)24/h4-9,11,15,18-19,21-22H,2-3,10H2,1H3,(H,23,24)/t15-,18+,19+/m0/s1
InChIKeyHTOSVYMCSCKYHK-KFKAGJAMSA-N
MW322.41 g/mol
LogP3.90
Rot. Bonds2

About 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid

4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid (PubChem CID 90040686) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid
PubChem CID90040686
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid
SMILESCc1ccc2c(c1)[C@@H]1NCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C20H22N2O2/c1-12-4-9-17-16(11-12)19-15(3-2-10-21-19)18(22-17)13-5-7-14(8-6-13)20(23)24/h4-9,11,15,18-19,21-22H,2-3,10H2,1H3,(H,23,24)/t15-,18+,19+/m0/s1
InChIKeyHTOSVYMCSCKYHK-KFKAGJAMSA-N
XLogP3.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid?
The IUPAC name of 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid (CID 90040686) is 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid is Cc1ccc2c(c1)[C@@H]1NCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid?
The InChIKey is HTOSVYMCSCKYHK-KFKAGJAMSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12-4-9-17-16(11-12)19-15(3-2-10-21-19)18(22-17)13-5-7-14(8-6-13)20(23)24/h4-9,11,15,18-19,21-22H,2-3,10H2,1H3,(H,23,24)/t15-,18+,19+/m0/s1.
What are the key properties of 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid?
4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid has a molecular weight of 322.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid is sourced from PubChem (CID 90040686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).