(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

C28H28N6O2 — CID 139444477

IUPAC(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(-c2nc3cc(C(=O)N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21
InChIInChI=1S/C28H28N6O2/c1-4-33-23(14-18-9-7-11-30-26(18)33)27-31-21-13-19(15-24(36-3)25(21)32(27)2)28(35)34-16-20(29)12-17-8-5-6-10-22(17)34/h5-11,13-15,20H,4,12,16,29H2,1-3H3
InChIKeyIKBHROBRVBMJDR-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.15
Rot. Bonds4

About (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

(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 139444477) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (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 Name(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 CID139444477
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(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(-c2nc3cc(C(=O)N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21
InChIInChI=1S/C28H28N6O2/c1-4-33-23(14-18-9-7-11-30-26(18)33)27-31-21-13-19(15-24(36-3)25(21)32(27)2)28(35)34-16-20(29)12-17-8-5-6-10-22(17)34/h5-11,13-15,20H,4,12,16,29H2,1-3H3
InChIKeyIKBHROBRVBMJDR-UHFFFAOYSA-N
XLogP4.15
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(3-aminopiperidin-1-yl)-[7-methoxy-1-methyl-2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazol-5-yl]methanone
CID 118158930
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230099
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
(3-aminopiperidin-1-yl)-[2-[1-(2,2-dimethylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158974
[(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329776
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 145329831
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(4S,6S)-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 166764246
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129231298
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106753653

Frequently Asked Questions

What is the IUPAC name of (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 (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 139444477) is (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 (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 (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(-c2nc3cc(C(=O)N4CC(N)Cc5ccccc54)cc(OC)c3n2C)cc2cccnc21.
What is the InChIKey of (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 IKBHROBRVBMJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-33-23(14-18-9-7-11-30-26(18)33)27-31-21-13-19(15-24(36-3)25(21)32(27)2)28(35)34-16-20(29)12-17-8-5-6-10-22(17)34/h5-11,13-15,20H,4,12,16,29H2,1-3H3.
What are the key properties of (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?
(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 480.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 139444477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).