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]amino]-3,4-dihydro-1H-quinolin-2-one

C36H38N8O3 — CID 166611645

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]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccc6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H38N8O3/c1-42-33-26(14-23(16-29(33)47-2)36(46)44-18-22-5-10-27(44)32(22)37)40-35(42)28-15-21-6-11-30(41-34(21)43(28)17-19-3-4-19)38-24-8-9-25-20(13-24)7-12-31(45)39-25/h6,8-9,11,13-16,19,22,27,32H,3-5,7,10,12,17-18,37H2,1-2H3,(H,38,41)(H,39,45)/t22?,27?,32-/m1/s1
InChIKeyBKHDTXBOLKXVNC-FKGNFIDKSA-N
MW630.75 g/mol
LogP5.20
Rot. Bonds7

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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 166611645) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID166611645
Molecular FormulaC36H38N8O3
Molecular Weight630.75 g/mol
Exact Mass630.31
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]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccc6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H38N8O3/c1-42-33-26(14-23(16-29(33)47-2)36(46)44-18-22-5-10-27(44)32(22)37)40-35(42)28-15-21-6-11-30(41-34(21)43(28)17-19-3-4-19)38-24-8-9-25-20(13-24)7-12-31(45)39-25/h6,8-9,11,13-16,19,22,27,32H,3-5,7,10,12,17-18,37H2,1-2H3,(H,38,41)(H,39,45)/t22?,27?,32-/m1/s1
InChIKeyBKHDTXBOLKXVNC-FKGNFIDKSA-N
XLogP5.20
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-2-one (CID 166611645) 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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccc6c(c5)CCC(=O)N6)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]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BKHDTXBOLKXVNC-FKGNFIDKSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-42-33-26(14-23(16-29(33)47-2)36(46)44-18-22-5-10-27(44)32(22)37)40-35(42)28-15-21-6-11-30(41-34(21)43(28)17-19-3-4-19)38-24-8-9-25-20(13-24)7-12-31(45)39-25/h6,8-9,11,13-16,19,22,27,32H,3-5,7,10,12,17-18,37H2,1-2H3,(H,38,41)(H,39,45)/t22?,27?,32-/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]amino]-3,4-dihydro-1H-quinolin-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]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 630.75 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 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]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 166611645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).