6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid

C38H36N6O5 — CID 166493979

IUPAC6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C(=O)O)cc(=O)c6c5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C38H36N6O5/c1-42-35-27(12-24(15-33(35)49-2)37(46)44-18-23-8-10-29(44)34(23)39)41-36(42)31-14-22-6-5-21(13-30(22)43(31)17-19-3-4-19)20-7-9-26-25(11-20)32(45)16-28(40-26)38(47)48/h5-7,9,11-16,19,23,29,34H,3-4,8,10,17-18,39H2,1-2H3,(H,40,45)(H,47,48)/t23?,29?,34-/m1/s1
InChIKeyXPRJBHUKCTWLDW-BGFAZQDSSA-N
MW656.74 g/mol
LogP5.38
Rot. Bonds7

About 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 166493979) has the molecular formula C38H36N6O5 and a molecular weight of 656.74 g/mol. Its IUPAC name is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID166493979
Molecular FormulaC38H36N6O5
Molecular Weight656.74 g/mol
Exact Mass656.27
IUPAC Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C(=O)O)cc(=O)c6c5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C38H36N6O5/c1-42-35-27(12-24(15-33(35)49-2)37(46)44-18-23-8-10-29(44)34(23)39)41-36(42)31-14-22-6-5-21(13-30(22)43(31)17-19-3-4-19)20-7-9-26-25(11-20)32(45)16-28(40-26)38(47)48/h5-7,9,11-16,19,23,29,34H,3-4,8,10,17-18,39H2,1-2H3,(H,40,45)(H,47,48)/t23?,29?,34-/m1/s1
InChIKeyXPRJBHUKCTWLDW-BGFAZQDSSA-N
XLogP5.38
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid (CID 166493979) is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C(=O)O)cc(=O)c6c5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is XPRJBHUKCTWLDW-BGFAZQDSSA-N. The full InChI is InChI=1S/C38H36N6O5/c1-42-35-27(12-24(15-33(35)49-2)37(46)44-18-23-8-10-29(44)34(23)39)41-36(42)31-14-22-6-5-21(13-30(22)43(31)17-19-3-4-19)20-7-9-26-25(11-20)32(45)16-28(40-26)38(47)48/h5-7,9,11-16,19,23,29,34H,3-4,8,10,17-18,39H2,1-2H3,(H,40,45)(H,47,48)/t23?,29?,34-/m1/s1.
What are the key properties of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid?
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 656.74 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 166493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).