7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione

C35H34N8O4 — CID 166493810

IUPAC7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(=O)[nH]c(=O)[nH]c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34N8O4/c1-41-30-25(12-21(14-28(30)47-2)34(45)43-16-20-7-10-26(43)29(20)36)38-32(41)27-13-19-6-9-23(37-31(19)42(27)15-17-3-4-17)18-5-8-22-24(11-18)39-35(46)40-33(22)44/h5-6,8-9,11-14,17,20,26,29H,3-4,7,10,15-16,36H2,1-2H3,(H2,39,40,44,46)/t20-,26-,29-/m1/s1
InChIKeyKUSALJBCSRHTCX-LCHPKMOASA-N
MW630.71 g/mol
LogP3.77
Rot. Bonds6

About 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione

7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione (PubChem CID 166493810) has the molecular formula C35H34N8O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione
PubChem CID166493810
Molecular FormulaC35H34N8O4
Molecular Weight630.71 g/mol
Exact Mass630.27
IUPAC Name7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(=O)[nH]c(=O)[nH]c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34N8O4/c1-41-30-25(12-21(14-28(30)47-2)34(45)43-16-20-7-10-26(43)29(20)36)38-32(41)27-13-19-6-9-23(37-31(19)42(27)15-17-3-4-17)18-5-8-22-24(11-18)39-35(46)40-33(22)44/h5-6,8-9,11-14,17,20,26,29H,3-4,7,10,15-16,36H2,1-2H3,(H2,39,40,44,46)/t20-,26-,29-/m1/s1
InChIKeyKUSALJBCSRHTCX-LCHPKMOASA-N
XLogP3.77
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione with MolForge

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Related Compounds

5-[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-pyrimidine-2,4-dione
CID 166493609
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
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493857
methyl 5-[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-indole-2-carboxylate
CID 166493917
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494271
6-[2-[5-(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]-4H-1,4-benzoxazin-3-one
CID 167257247
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-quinoxalin-6-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493363
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-hydroxy-4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494335
6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
CID 166493886
ethyl 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]-4-oxo-1H-quinoline-3-carboxylate
CID 166611687
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-ethyl-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494053
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 175829955

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione?
The IUPAC name of 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione (CID 166493810) is 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(=O)[nH]c(=O)[nH]c6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione?
The InChIKey is KUSALJBCSRHTCX-LCHPKMOASA-N. The full InChI is InChI=1S/C35H34N8O4/c1-41-30-25(12-21(14-28(30)47-2)34(45)43-16-20-7-10-26(43)29(20)36)38-32(41)27-13-19-6-9-23(37-31(19)42(27)15-17-3-4-17)18-5-8-22-24(11-18)39-35(46)40-33(22)44/h5-6,8-9,11-14,17,20,26,29H,3-4,7,10,15-16,36H2,1-2H3,(H2,39,40,44,46)/t20-,26-,29-/m1/s1.
What are the key properties of 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione?
7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione has a molecular weight of 630.71 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[(1R,4R,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-quinazoline-2,4-dione is sourced from PubChem (CID 166493810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).