2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid

C28H31N3O4 — CID 138472482

IUPAC2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CC(C(=O)O)C4)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31N3O4/c1-17-8-9-21-22(30(17)27(34)35-2)10-11-23-25(21)29-24(12-18-6-4-3-5-7-18)31(23)20-15-28(16-20)13-19(14-28)26(32)33/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3,(H,32,33)/t17-,19?,20?,28?/m0/s1
InChIKeyNKBGKVAKSWBHDU-IKNOTIKPSA-N
MW473.57 g/mol
LogP5.35
Rot. Bonds4

About 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid

2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 138472482) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid
PubChem CID138472482
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CC(C(=O)O)C4)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31N3O4/c1-17-8-9-21-22(30(17)27(34)35-2)10-11-23-25(21)29-24(12-18-6-4-3-5-7-18)31(23)20-15-28(16-20)13-19(14-28)26(32)33/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3,(H,32,33)/t17-,19?,20?,28?/m0/s1
InChIKeyNKBGKVAKSWBHDU-IKNOTIKPSA-N
XLogP5.35
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid (CID 138472482) is 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CC(C(=O)O)C4)C3)c2CC[C@@H]1C.
What is the InChIKey of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is NKBGKVAKSWBHDU-IKNOTIKPSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-17-8-9-21-22(30(17)27(34)35-2)10-11-23-25(21)29-24(12-18-6-4-3-5-7-18)31(23)20-15-28(16-20)13-19(14-28)26(32)33/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3,(H,32,33)/t17-,19?,20?,28?/m0/s1.
What are the key properties of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid?
2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 138472482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).