(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C27H32N4O3 — CID 138472283

IUPAC(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2CC[C@]3(CCO3)C2)N1C(=O)O
InChIInChI=1S/C27H32N4O3/c1-19-7-8-21-22(31(19)26(32)33)9-10-23-25(21)28-24(17-20-5-3-2-4-6-20)30(23)15-14-29-13-11-27(18-29)12-16-34-27/h2-6,9-10,19H,7-8,11-18H2,1H3,(H,32,33)/t19-,27-/m0/s1
InChIKeyJUIVTSUNDYZPSU-PPHZAIPVSA-N
MW460.58 g/mol
LogP4.31
Rot. Bonds5

About (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 138472283) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID138472283
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2CC[C@]3(CCO3)C2)N1C(=O)O
InChIInChI=1S/C27H32N4O3/c1-19-7-8-21-22(31(19)26(32)33)9-10-23-25(21)28-24(17-20-5-3-2-4-6-20)30(23)15-14-29-13-11-27(18-29)12-16-34-27/h2-6,9-10,19H,7-8,11-18H2,1H3,(H,32,33)/t19-,27-/m0/s1
InChIKeyJUIVTSUNDYZPSU-PPHZAIPVSA-N
XLogP4.31
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 138472283) is (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2CC[C@]3(CCO3)C2)N1C(=O)O.
What is the InChIKey of (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is JUIVTSUNDYZPSU-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-7-8-21-22(31(19)26(32)33)9-10-23-25(21)28-24(17-20-5-3-2-4-6-20)30(23)15-14-29-13-11-27(18-29)12-16-34-27/h2-6,9-10,19H,7-8,11-18H2,1H3,(H,32,33)/t19-,27-/m0/s1.
What are the key properties of (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 460.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-benzyl-7-methyl-3-[2-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 138472283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).