2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

C31H35N7O — CID 54098309

IUPAC2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(N(C)C3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7O/c1-4-16-32-29-27-30(38(17-5-2)21-33-27)35-31(34-29)37-18-14-23(15-19-37)36(3)28-24-11-7-6-10-22(24)20-39-26-13-9-8-12-25(26)28/h4-13,21,23,28H,1-2,14-20H2,3H3,(H,32,34,35)
InChIKeyMYSNJRHZIZVVIS-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.19
Rot. Bonds8

About 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 54098309) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID54098309
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(N(C)C3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7O/c1-4-16-32-29-27-30(38(17-5-2)21-33-27)35-31(34-29)37-18-14-23(15-19-37)36(3)28-24-11-7-6-10-22(24)20-39-26-13-9-8-12-25(26)28/h4-13,21,23,28H,1-2,14-20H2,3H3,(H,32,34,35)
InChIKeyMYSNJRHZIZVVIS-UHFFFAOYSA-N
XLogP5.19
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine 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

N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
CID 10505733
2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
CID 10490871
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23964231
4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155102967
2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 14950941
2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170164262
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 23908815
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 14950950
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 54098309) is 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(N(C)C3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C.
What is the InChIKey of 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is MYSNJRHZIZVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-4-16-32-29-27-30(38(17-5-2)21-33-27)35-31(34-29)37-18-14-23(15-19-37)36(3)28-24-11-7-6-10-22(24)20-39-26-13-9-8-12-25(26)28/h4-13,21,23,28H,1-2,14-20H2,3H3,(H,32,34,35).
What are the key properties of 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 521.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 54098309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).