methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate

C34H36N8O4 — CID 166493318

IUPACmethyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)ccn1
InChIInChI=1S/C34H36N8O4/c1-40-30-24(12-22(14-27(30)45-2)33(43)42-17-21-7-9-25(42)29(21)35)38-32(40)26-13-20-6-8-23(37-31(20)41(26)16-18-4-5-18)19-10-11-36-28(15-19)39-34(44)46-3/h6,8,10-15,18,21,25,29H,4-5,7,9,16-17,35H2,1-3H3,(H,36,39,44)/t21?,25?,29-/m1/s1
InChIKeyDUCOFCVCSRBZGV-CXBZOWBPSA-N
MW620.71 g/mol
LogP4.81
Rot. Bonds7

About methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate

methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate (PubChem CID 166493318) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate
PubChem CID166493318
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC Namemethyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)ccn1
InChIInChI=1S/C34H36N8O4/c1-40-30-24(12-22(14-27(30)45-2)33(43)42-17-21-7-9-25(42)29(21)35)38-32(40)26-13-20-6-8-23(37-31(20)41(26)16-18-4-5-18)19-10-11-36-28(15-19)39-34(44)46-3/h6,8,10-15,18,21,25,29H,4-5,7,9,16-17,35H2,1-3H3,(H,36,39,44)/t21?,25?,29-/m1/s1
InChIKeyDUCOFCVCSRBZGV-CXBZOWBPSA-N
XLogP4.81
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate (CID 166493318) is methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)ccn1.
What is the InChIKey of methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate?
The InChIKey is DUCOFCVCSRBZGV-CXBZOWBPSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-40-30-24(12-22(14-27(30)45-2)33(43)42-17-21-7-9-25(42)29(21)35)38-32(40)26-13-20-6-8-23(37-31(20)41(26)16-18-4-5-18)19-10-11-36-28(15-19)39-34(44)46-3/h6,8,10-15,18,21,25,29H,4-5,7,9,16-17,35H2,1-3H3,(H,36,39,44)/t21?,25?,29-/m1/s1.
What are the key properties of methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate?
methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[5-[(7R)-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]-2-pyridinyl]carbamate is sourced from PubChem (CID 166493318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).