[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C39H39N7O3 — CID 166493308

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(OCc6ccncc6)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C39H39N7O3/c1-44-36-31(17-28(19-34(36)48-2)39(47)46-21-27-8-12-32(46)35(27)40)43-38(44)33-18-26-7-11-30(42-37(26)45(33)20-23-3-4-23)25-5-9-29(10-6-25)49-22-24-13-15-41-16-14-24/h5-7,9-11,13-19,23,27,32,35H,3-4,8,12,20-22,40H2,1-2H3/t27?,32?,35-/m1/s1
InChIKeyCMOKIYCEPUDJII-XMQMXRQKSA-N
MW653.79 g/mol
LogP6.21
Rot. Bonds9

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493308) has the molecular formula C39H39N7O3 and a molecular weight of 653.79 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493308
Molecular FormulaC39H39N7O3
Molecular Weight653.79 g/mol
Exact Mass653.31
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(OCc6ccncc6)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C39H39N7O3/c1-44-36-31(17-28(19-34(36)48-2)39(47)46-21-27-8-12-32(46)35(27)40)43-38(44)33-18-26-7-11-30(42-37(26)45(33)20-23-3-4-23)25-5-9-29(10-6-25)49-22-24-13-15-41-16-14-24/h5-7,9-11,13-19,23,27,32,35H,3-4,8,12,20-22,40H2,1-2H3/t27?,32?,35-/m1/s1
InChIKeyCMOKIYCEPUDJII-XMQMXRQKSA-N
XLogP6.21
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493308) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(OCc6ccncc6)cc5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is CMOKIYCEPUDJII-XMQMXRQKSA-N. The full InChI is InChI=1S/C39H39N7O3/c1-44-36-31(17-28(19-34(36)48-2)39(47)46-21-27-8-12-32(46)35(27)40)43-38(44)33-18-26-7-11-30(42-37(26)45(33)20-23-3-4-23)25-5-9-29(10-6-25)49-22-24-13-15-41-16-14-24/h5-7,9-11,13-19,23,27,32,35H,3-4,8,12,20-22,40H2,1-2H3/t27?,32?,35-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 653.79 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-(pyridin-4-ylmethoxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).