[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone

C32H40N6O3 — CID 129236120

IUPAC[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC6C[C@@H]4[C@H]65)cnc3n2C[C@H](C)CC(C)(C)OC)cc2ccc(OC)nc21
InChIInChI=1S/C32H40N6O3/c1-7-36-25(12-19-8-9-26(40-5)35-28(19)36)30-34-23-11-21(31(39)37-17-22-10-20-13-24(37)27(20)22)15-33-29(23)38(30)16-18(2)14-32(3,4)41-6/h8-9,11-12,15,18,20,22,24,27H,7,10,13-14,16-17H2,1-6H3/t18-,20?,22-,24-,27-/m1/s1
InChIKeyPCNJZLWSOOCDSG-GETCRDDSSA-N
MW556.71 g/mol
LogP5.41
Rot. Bonds9

About [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 129236120) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID129236120
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC6C[C@@H]4[C@H]65)cnc3n2C[C@H](C)CC(C)(C)OC)cc2ccc(OC)nc21
InChIInChI=1S/C32H40N6O3/c1-7-36-25(12-19-8-9-26(40-5)35-28(19)36)30-34-23-11-21(31(39)37-17-22-10-20-13-24(37)27(20)22)15-33-29(23)38(30)16-18(2)14-32(3,4)41-6/h8-9,11-12,15,18,20,22,24,27H,7,10,13-14,16-17H2,1-6H3/t18-,20?,22-,24-,27-/m1/s1
InChIKeyPCNJZLWSOOCDSG-GETCRDDSSA-N
XLogP5.41
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone (CID 129236120) is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC6C[C@@H]4[C@H]65)cnc3n2C[C@H](C)CC(C)(C)OC)cc2ccc(OC)nc21.
What is the InChIKey of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is PCNJZLWSOOCDSG-GETCRDDSSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-7-36-25(12-19-8-9-26(40-5)35-28(19)36)30-34-23-11-21(31(39)37-17-22-10-20-13-24(37)27(20)22)15-33-29(23)38(30)16-18(2)14-32(3,4)41-6/h8-9,11-12,15,18,20,22,24,27H,7,10,13-14,16-17H2,1-6H3/t18-,20?,22-,24-,27-/m1/s1.
What are the key properties of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone?
[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 556.71 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-[(2R)-4-methoxy-2,4-dimethylpentyl]imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 129236120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).