[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H34N8O2 — CID 166493558

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]ccc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H34N8O2/c1-40-30-25(12-22(14-28(30)44-2)34(43)42-17-21-6-8-26(42)29(21)35)39-33(40)27-13-20-5-7-24(38-32(20)41(27)16-18-3-4-18)23-11-19-9-10-36-31(19)37-15-23/h5,7,9-15,18,21,26,29H,3-4,6,8,16-17,35H2,1-2H3,(H,36,37)/t21?,26?,29-/m1/s1
InChIKeyYDGDWXYCZZBFND-GNTVVGMTSA-N
MW586.70 g/mol
LogP5.11
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493558) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493558
Molecular FormulaC34H34N8O2
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]ccc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H34N8O2/c1-40-30-25(12-22(14-28(30)44-2)34(43)42-17-21-6-8-26(42)29(21)35)39-33(40)27-13-20-5-7-24(38-32(20)41(27)16-18-3-4-18)23-11-19-9-10-36-31(19)37-15-23/h5,7,9-15,18,21,26,29H,3-4,6,8,16-17,35H2,1-2H3,(H,36,37)/t21?,26?,29-/m1/s1
InChIKeyYDGDWXYCZZBFND-GNTVVGMTSA-N
XLogP5.11
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493558) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]ccc6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is YDGDWXYCZZBFND-GNTVVGMTSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-40-30-25(12-22(14-28(30)44-2)34(43)42-17-21-6-8-26(42)29(21)35)39-33(40)27-13-20-5-7-24(38-32(20)41(27)16-18-3-4-18)23-11-19-9-10-36-31(19)37-15-23/h5,7,9-15,18,21,26,29H,3-4,6,8,16-17,35H2,1-2H3,(H,36,37)/t21?,26?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 586.70 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).