6-[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]-1H-quinoxalin-2-one

C35H34N8O3 — CID 166493436

IUPAC6-[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]-1H-quinoxalin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34N8O3/c1-41-32-26(12-22(14-29(32)46-2)35(45)43-17-21-7-10-27(43)31(21)36)40-34(41)28-13-20-6-8-23(39-33(20)42(28)16-18-3-4-18)19-5-9-24-25(11-19)37-15-30(44)38-24/h5-6,8-9,11-15,18,21,27,31H,3-4,7,10,16-17,36H2,1-2H3,(H,38,44)/t21?,27?,31-/m1/s1
InChIKeyNRANKPSZLVDJKV-YLBOGKAESA-N
MW614.71 g/mol
LogP4.47
Rot. Bonds6

About 6-[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]-1H-quinoxalin-2-one

6-[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]-1H-quinoxalin-2-one (PubChem CID 166493436) has the molecular formula C35H34N8O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 6-[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]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[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]-1H-quinoxalin-2-one
PubChem CID166493436
Molecular FormulaC35H34N8O3
Molecular Weight614.71 g/mol
Exact Mass614.28
IUPAC Name6-[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]-1H-quinoxalin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34N8O3/c1-41-32-26(12-22(14-29(32)46-2)35(45)43-17-21-7-10-27(43)31(21)36)40-34(41)28-13-20-6-8-23(39-33(20)42(28)16-18-3-4-18)19-5-9-24-25(11-19)37-15-30(44)38-24/h5-6,8-9,11-15,18,21,27,31H,3-4,7,10,16-17,36H2,1-2H3,(H,38,44)/t21?,27?,31-/m1/s1
InChIKeyNRANKPSZLVDJKV-YLBOGKAESA-N
XLogP4.47
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[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]-1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]-1H-quinoxalin-2-one?
The IUPAC name of 6-[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]-1H-quinoxalin-2-one (CID 166493436) is 6-[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]-1H-quinoxalin-2-one.
What is the SMILES notation for 6-[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]-1H-quinoxalin-2-one?
The canonical SMILES for 6-[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]-1H-quinoxalin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[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]-1H-quinoxalin-2-one?
The InChIKey is NRANKPSZLVDJKV-YLBOGKAESA-N. The full InChI is InChI=1S/C35H34N8O3/c1-41-32-26(12-22(14-29(32)46-2)35(45)43-17-21-7-10-27(43)31(21)36)40-34(41)28-13-20-6-8-23(39-33(20)42(28)16-18-3-4-18)19-5-9-24-25(11-19)37-15-30(44)38-24/h5-6,8-9,11-15,18,21,27,31H,3-4,7,10,16-17,36H2,1-2H3,(H,38,44)/t21?,27?,31-/m1/s1.
What are the key properties of 6-[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]-1H-quinoxalin-2-one?
6-[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]-1H-quinoxalin-2-one has a molecular weight of 614.71 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-1H-quinoxalin-2-one is sourced from PubChem (CID 166493436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).