(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide

C28H36ClN7O — CID 56639529

IUPAC(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCC2)C1
InChIInChI=1S/C28H36ClN7O/c29-23-7-3-5-21(15-23)17-34-13-9-20(10-14-34)16-30-28(37)22-6-4-11-35(18-22)26-25-27(32-19-31-26)36-12-2-1-8-24(36)33-25/h3,5,7,15,19-20,22H,1-2,4,6,8-14,16-18H2,(H,30,37)/t22-/m1/s1
InChIKeyTUGWBCJDBJHRHT-JOCHJYFZSA-N
MW522.10 g/mol
LogP4.06
Rot. Bonds6

About (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide

(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide (PubChem CID 56639529) has the molecular formula C28H36ClN7O and a molecular weight of 522.10 g/mol. Its IUPAC name is (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
PubChem CID56639529
Molecular FormulaC28H36ClN7O
Molecular Weight522.10 g/mol
Exact Mass521.27
IUPAC Name(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCC2)C1
InChIInChI=1S/C28H36ClN7O/c29-23-7-3-5-21(15-23)17-34-13-9-20(10-14-34)16-30-28(37)22-6-4-11-35(18-22)26-25-27(32-19-31-26)36-12-2-1-8-24(36)33-25/h3,5,7,15,19-20,22H,1-2,4,6,8-14,16-18H2,(H,30,37)/t22-/m1/s1
InChIKeyTUGWBCJDBJHRHT-JOCHJYFZSA-N
XLogP4.06
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.10
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Diphenyl purine derivative 2
CID 72713199
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]pentan-1-one
CID 135156282
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(3-chlorophenyl)methyl]propanamide
CID 16009054
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 155533651
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 155560630
1-[2-[8-(2-Chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 62705989
N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide;hydrochloride
CID 71138284
N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide
CID 71138285
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]acetamide
CID 71453819
1-[(3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidin-1-yl]ethan-1-one
CID 71459197

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide (CID 56639529) is (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide is O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCC2)C1.
What is the InChIKey of (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide?
The InChIKey is TUGWBCJDBJHRHT-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36ClN7O/c29-23-7-3-5-21(15-23)17-34-13-9-20(10-14-34)16-30-28(37)22-6-4-11-35(18-22)26-25-27(32-19-31-26)36-12-2-1-8-24(36)33-25/h3,5,7,15,19-20,22H,1-2,4,6,8-14,16-18H2,(H,30,37)/t22-/m1/s1.
What are the key properties of (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide?
(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide has a molecular weight of 522.10 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56639529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).