5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C35H35N5O3S — CID 166720485

IUPAC5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H35N5O3S/c1-19-31-29(43-2)14-23(35(42)39-11-3-4-25(36)18-39)15-30(31)44-32(19)28-13-22-8-10-27(38-33(22)40(28)17-20-5-6-20)21-7-9-26-24(12-21)16-37-34(26)41/h7-10,12-15,20,25H,3-6,11,16-18,36H2,1-2H3,(H,37,41)
InChIKeyCLAMQKSDMOSCOU-UHFFFAOYSA-N
MW605.76 g/mol
LogP6.12
Rot. Bonds6

About 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 166720485) has the molecular formula C35H35N5O3S and a molecular weight of 605.76 g/mol. Its IUPAC name is 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID166720485
Molecular FormulaC35H35N5O3S
Molecular Weight605.76 g/mol
Exact Mass605.25
IUPAC Name5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H35N5O3S/c1-19-31-29(43-2)14-23(35(42)39-11-3-4-25(36)18-39)15-30(31)44-32(19)28-13-22-8-10-27(38-33(22)40(28)17-20-5-6-20)21-7-9-26-24(12-21)16-37-34(26)41/h7-10,12-15,20,25H,3-6,11,16-18,36H2,1-2H3,(H,37,41)
InChIKeyCLAMQKSDMOSCOU-UHFFFAOYSA-N
XLogP6.12
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
CID 156829816
(3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
CID 166720324
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone
CID 166709591
6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167256897
5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
CID 156828978
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-3-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493632
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416844
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
CID 166764349
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-2-one
CID 166493406
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
CID 156829870
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
CID 164555959
4-[4-[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]phenyl]azetidin-2-one
CID 166494231

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 166720485) is 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12.
What is the InChIKey of 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is CLAMQKSDMOSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3S/c1-19-31-29(43-2)14-23(35(42)39-11-3-4-25(36)18-39)15-30(31)44-32(19)28-13-22-8-10-27(38-33(22)40(28)17-20-5-6-20)21-7-9-26-24(12-21)16-37-34(26)41/h7-10,12-15,20,25H,3-6,11,16-18,36H2,1-2H3,(H,37,41).
What are the key properties of 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 605.76 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166720485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).