bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C55H54N12O3 — CID 156761660

IUPACbis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3c(N4CC(N)Cc5ccccc54)c(C(=O)c4cc(OC)c5c(nc(-c6cc7cccnc7n6CC)n5C)c4N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21
InChIInChI=1S/C55H54N12O3/c1-7-64-41(25-33-17-13-21-58-52(33)64)54-60-45-47(66-29-35(56)23-31-15-9-11-19-39(31)66)37(27-43(69-5)49(45)62(54)3)51(68)38-28-44(70-6)50-46(48(38)67-30-36(57)24-32-16-10-12-20-40(32)67)61-55(63(50)4)42-26-34-18-14-22-59-53(34)65(42)8-2/h9-22,25-28,35-36H,7-8,23-24,29-30,56-57H2,1-6H3
InChIKeyAATUPZMSSTUABM-UHFFFAOYSA-N
MW931.12 g/mol
LogP8.82
Rot. Bonds10

About bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 156761660) has the molecular formula C55H54N12O3 and a molecular weight of 931.12 g/mol. Its IUPAC name is bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Namebis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID156761660
Molecular FormulaC55H54N12O3
Molecular Weight931.12 g/mol
Exact Mass930.44
IUPAC Namebis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3c(N4CC(N)Cc5ccccc54)c(C(=O)c4cc(OC)c5c(nc(-c6cc7cccnc7n6CC)n5C)c4N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21
InChIInChI=1S/C55H54N12O3/c1-7-64-41(25-33-17-13-21-58-52(33)64)54-60-45-47(66-29-35(56)23-31-15-9-11-19-39(31)66)37(27-43(69-5)49(45)62(54)3)51(68)38-28-44(70-6)50-46(48(38)67-30-36(57)24-32-16-10-12-20-40(32)67)61-55(63(50)4)42-26-34-18-14-22-59-53(34)65(42)8-2/h9-22,25-28,35-36H,7-8,23-24,29-30,56-57H2,1-6H3
InChIKeyAATUPZMSSTUABM-UHFFFAOYSA-N
XLogP8.82
TPSA165.33 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.12
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide
CID 166493222
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 166493257
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493287
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one
CID 166493296
5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxamide
CID 166493322
N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 166493331
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1H-quinolin-4-one
CID 166493354
7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one
CID 166493373
2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 166493382
3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 166493397
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 166493408
methyl N-[5-(2-{5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)pyridin-2-yl]carbamate
CID 166493414

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 156761660) is bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3c(N4CC(N)Cc5ccccc54)c(C(=O)c4cc(OC)c5c(nc(-c6cc7cccnc7n6CC)n5C)c4N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21.
What is the InChIKey of bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is AATUPZMSSTUABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N12O3/c1-7-64-41(25-33-17-13-21-58-52(33)64)54-60-45-47(66-29-35(56)23-31-15-9-11-19-39(31)66)37(27-43(69-5)49(45)62(54)3)51(68)38-28-44(70-6)50-46(48(38)67-30-36(57)24-32-16-10-12-20-40(32)67)61-55(63(50)4)42-26-34-18-14-22-59-53(34)65(42)8-2/h9-22,25-28,35-36H,7-8,23-24,29-30,56-57H2,1-6H3.
What are the key properties of bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 931.12 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 156761660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).