6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one

C40H54N8O3 — CID 174167101

IUPAC6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCNC4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C40H54N8O3/c1-26(2)47-25-42-34-23-33(44-37(36(34)47)43-29-9-18-51-19-10-29)27-6-7-32-35(20-27)48(31-21-30(22-31)45-14-4-3-5-15-45)39(50)40(32)11-16-46(17-12-40)38(49)28-8-13-41-24-28/h6-7,20,23,25-26,28-31,41H,3-5,8-19,21-22,24H2,1-2H3,(H,43,44)/t28-,30?,31?/m1/s1
InChIKeyLXRZECKYWYQSEC-WHIWCKBPSA-N
MW694.93 g/mol
LogP5.10
Rot. Bonds7

About 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one

6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 174167101) has the molecular formula C40H54N8O3 and a molecular weight of 694.93 g/mol. Its IUPAC name is 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID174167101
Molecular FormulaC40H54N8O3
Molecular Weight694.93 g/mol
Exact Mass694.43
IUPAC Name6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCNC4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C40H54N8O3/c1-26(2)47-25-42-34-23-33(44-37(36(34)47)43-29-9-18-51-19-10-29)27-6-7-32-35(20-27)48(31-21-30(22-31)45-14-4-3-5-15-45)39(50)40(32)11-16-46(17-12-40)38(49)28-8-13-41-24-28/h6-7,20,23,25-26,28-31,41H,3-5,8-19,21-22,24H2,1-2H3,(H,43,44)/t28-,30?,31?/m1/s1
InChIKeyLXRZECKYWYQSEC-WHIWCKBPSA-N
XLogP5.10
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one (CID 174167101) is 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCNC4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is LXRZECKYWYQSEC-WHIWCKBPSA-N. The full InChI is InChI=1S/C40H54N8O3/c1-26(2)47-25-42-34-23-33(44-37(36(34)47)43-29-9-18-51-19-10-29)27-6-7-32-35(20-27)48(31-21-30(22-31)45-14-4-3-5-15-45)39(50)40(32)11-16-46(17-12-40)38(49)28-8-13-41-24-28/h6-7,20,23,25-26,28-31,41H,3-5,8-19,21-22,24H2,1-2H3,(H,43,44)/t28-,30?,31?/m1/s1.
What are the key properties of 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 694.93 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxan-4-ylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)-1'-[(3R)-pyrrolidine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 174167101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).