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]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C35H36N8O3 — CID 166493544

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]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36N8O3/c1-41-31-25(12-22(14-28(31)46-2)35(45)43-17-21-6-9-26(43)30(21)36)39-34(41)27-13-20-5-8-24(38-33(20)42(27)16-18-3-4-18)23-11-19-7-10-29(44)40-32(19)37-15-23/h5,8,11-15,18,21,26,30H,3-4,6-7,9-10,16-17,36H2,1-2H3,(H,37,40,44)/t21?,26?,30-/m1/s1
InChIKeyLBOXUQNXVZJERX-BTDDGAACSA-N
MW616.73 g/mol
LogP4.52
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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 166493544) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID166493544
Molecular FormulaC35H36N8O3
Molecular Weight616.73 g/mol
Exact Mass616.29
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]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36N8O3/c1-41-31-25(12-22(14-28(31)46-2)35(45)43-17-21-6-9-26(43)30(21)36)39-34(41)27-13-20-5-8-24(38-33(20)42(27)16-18-3-4-18)23-11-19-7-10-29(44)40-32(19)37-15-23/h5,8,11-15,18,21,26,30H,3-4,6-7,9-10,16-17,36H2,1-2H3,(H,37,40,44)/t21?,26?,30-/m1/s1
InChIKeyLBOXUQNXVZJERX-BTDDGAACSA-N
XLogP4.52
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.52
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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 166493544) 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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6c(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]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is LBOXUQNXVZJERX-BTDDGAACSA-N. The full InChI is InChI=1S/C35H36N8O3/c1-41-31-25(12-22(14-28(31)46-2)35(45)43-17-21-6-9-26(43)30(21)36)39-34(41)27-13-20-5-8-24(38-33(20)42(27)16-18-3-4-18)23-11-19-7-10-29(44)40-32(19)37-15-23/h5,8,11-15,18,21,26,30H,3-4,6-7,9-10,16-17,36H2,1-2H3,(H,37,40,44)/t21?,26?,30-/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]-3,4-dihydro-1H-1,8-naphthyridin-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]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 616.73 g/mol, XLogP of 4.52, 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]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 166493544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).