[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone

C33H41N7O4S — CID 167416851

IUPAC[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N5[C@@H](C)CCCS5(=O)=O)nc4n3CC3CC3)n(C3CC3)c12
InChIInChI=1S/C33H41N7O4S/c1-20-5-4-14-45(42,43)40(20)29-12-9-22-16-27(38(31(22)36-29)18-21-7-8-21)32-35-26-15-23(33(41)37-13-3-6-24(34)19-37)17-28(44-2)30(26)39(32)25-10-11-25/h9,12,15-17,20-21,24-25H,3-8,10-11,13-14,18-19,34H2,1-2H3/t20-,24+/m0/s1
InChIKeyFYEFLJIQYXTNSF-GBXCKJPGSA-N
MW631.80 g/mol
LogP4.69
Rot. Bonds7

About [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone (PubChem CID 167416851) has the molecular formula C33H41N7O4S and a molecular weight of 631.80 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
PubChem CID167416851
Molecular FormulaC33H41N7O4S
Molecular Weight631.80 g/mol
Exact Mass631.29
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N5[C@@H](C)CCCS5(=O)=O)nc4n3CC3CC3)n(C3CC3)c12
InChIInChI=1S/C33H41N7O4S/c1-20-5-4-14-45(42,43)40(20)29-12-9-22-16-27(38(31(22)36-29)18-21-7-8-21)32-35-26-15-23(33(41)37-13-3-6-24(34)19-37)17-28(44-2)30(26)39(32)25-10-11-25/h9,12,15-17,20-21,24-25H,3-8,10-11,13-14,18-19,34H2,1-2H3/t20-,24+/m0/s1
InChIKeyFYEFLJIQYXTNSF-GBXCKJPGSA-N
XLogP4.69
TPSA128.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416974
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
N-[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-ethylcyclopropanesulfonamide
CID 167416859
(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
[(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
[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 134482149
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one
CID 167416781
(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
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
CID 134481914
(3-aminopiperidin-1-yl)-[2-[6-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrazol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 175106933
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-piperidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481945

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone (CID 167416851) is [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N5[C@@H](C)CCCS5(=O)=O)nc4n3CC3CC3)n(C3CC3)c12.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?
The InChIKey is FYEFLJIQYXTNSF-GBXCKJPGSA-N. The full InChI is InChI=1S/C33H41N7O4S/c1-20-5-4-14-45(42,43)40(20)29-12-9-22-16-27(38(31(22)36-29)18-21-7-8-21)32-35-26-15-23(33(41)37-13-3-6-24(34)19-37)17-28(44-2)30(26)39(32)25-10-11-25/h9,12,15-17,20-21,24-25H,3-8,10-11,13-14,18-19,34H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone has a molecular weight of 631.80 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[1-cyclopropyl-2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).