3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one

C30H35N5O3 — CID 138608373

IUPAC3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one
SMILESCc1cc(C)c2cc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc3n2c1
InChIInChI=1S/C30H35N5O3/c1-20-14-21(2)26-15-24-27(35(26)17-20)32-19-34(29(24)37)18-30(38)9-12-33(13-10-30)28(36)23-8-11-31-16-25(23)22-6-4-3-5-7-22/h3-7,14-15,17,19,23,25,31,38H,8-13,16,18H2,1-2H3/t23-,25+/m1/s1
InChIKeyJARIOINGPYWBNX-NOZRDPDXSA-N
MW513.64 g/mol
LogP3.01
Rot. Bonds4

About 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one

3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one (PubChem CID 138608373) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one
PubChem CID138608373
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one
SMILESCc1cc(C)c2cc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc3n2c1
InChIInChI=1S/C30H35N5O3/c1-20-14-21(2)26-15-24-27(35(26)17-20)32-19-34(29(24)37)18-30(38)9-12-33(13-10-30)28(36)23-8-11-31-16-25(23)22-6-4-3-5-7-22/h3-7,14-15,17,19,23,25,31,38H,8-13,16,18H2,1-2H3/t23-,25+/m1/s1
InChIKeyJARIOINGPYWBNX-NOZRDPDXSA-N
XLogP3.01
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-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 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one (CID 138608373) is 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one is Cc1cc(C)c2cc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc3n2c1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one?
The InChIKey is JARIOINGPYWBNX-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20-14-21(2)26-15-24-27(35(26)17-20)32-19-34(29(24)37)18-30(38)9-12-33(13-10-30)28(36)23-8-11-31-16-25(23)22-6-4-3-5-7-22/h3-7,14-15,17,19,23,25,31,38H,8-13,16,18H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one?
3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one has a molecular weight of 513.64 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one is sourced from PubChem (CID 138608373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).