8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid

C22H24N2O4 — CID 145032367

IUPAC8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
SMILESCC1Cc2cc(N3C[C@@H]4[C@@H](C)[C@]4(C)C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21
InChIInChI=1S/C22H24N2O4/c1-10-6-12-7-13(24-8-15-11(2)22(15,3)9-24)4-5-14(12)18-16(10)19(25)17(21(27)28)20(26)23-18/h4-5,7,10-11,15H,6,8-9H2,1-3H3,(H,27,28)(H2,23,25,26)/t10?,11-,15-,22+/m1/s1
InChIKeyXPAQLKRUULTPKR-IPVUPRCJSA-N
MW380.44 g/mol
LogP3.20
Rot. Bonds2

About 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid

8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid (PubChem CID 145032367) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
PubChem CID145032367
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
SMILESCC1Cc2cc(N3C[C@@H]4[C@@H](C)[C@]4(C)C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21
InChIInChI=1S/C22H24N2O4/c1-10-6-12-7-13(24-8-15-11(2)22(15,3)9-24)4-5-14(12)18-16(10)19(25)17(21(27)28)20(26)23-18/h4-5,7,10-11,15H,6,8-9H2,1-3H3,(H,27,28)(H2,23,25,26)/t10?,11-,15-,22+/m1/s1
InChIKeyXPAQLKRUULTPKR-IPVUPRCJSA-N
XLogP3.20
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
CID 126686125
9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
CID 123514544
9-[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
CID 71282249
9-[(1S,5R)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid;hydrochloride
CID 71282273
6-hydroxy-13-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid;hydrochloride
CID 71285569
13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
CID 71285419
13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
CID 71285082
6-[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylphenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292573
5-ethyl-6-[2-fluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284465
6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 71285393
[9-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate;hydrochloride
CID 126685991
[9-[3-(dimethylamino)pyrrolidin-1-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate
CID 126686064

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?
The IUPAC name of 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid (CID 145032367) is 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?
The canonical SMILES for 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid is CC1Cc2cc(N3C[C@@H]4[C@@H](C)[C@]4(C)C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21.
What is the InChIKey of 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?
The InChIKey is XPAQLKRUULTPKR-IPVUPRCJSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-10-6-12-7-13(24-8-15-11(2)22(15,3)9-24)4-5-14(12)18-16(10)19(25)17(21(27)28)20(26)23-18/h4-5,7,10-11,15H,6,8-9H2,1-3H3,(H,27,28)(H2,23,25,26)/t10?,11-,15-,22+/m1/s1.
What are the key properties of 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?
8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid is sourced from PubChem (CID 145032367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).