ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate

C25H30N6O3 — CID 20912523

IUPACethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIInChI=1S/C25H30N6O3/c1-2-34-25(33)18-7-9-19(10-8-18)28-24(32)17-11-14-30(15-12-17)22-21-23(27-16-26-22)31-13-5-3-4-6-20(31)29-21/h7-10,16-17H,2-6,11-15H2,1H3,(H,28,32)
InChIKeyFHMVREYHTOLFDK-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 20912523) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID20912523
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nameethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIInChI=1S/C25H30N6O3/c1-2-34-25(33)18-7-9-19(10-8-18)28-24(32)17-11-14-30(15-12-17)22-21-23(27-16-26-22)31-13-5-3-4-6-20(31)29-21/h7-10,16-17H,2-6,11-15H2,1H3,(H,28,32)
InChIKeyFHMVREYHTOLFDK-UHFFFAOYSA-N
XLogP3.58
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912439
N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912547
piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 24792081
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912538
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912470
N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912314
N-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
3,4-dihydro-2H-quinolin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912573
morpholin-4-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912582
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 20912523) is ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is FHMVREYHTOLFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-34-25(33)18-7-9-19(10-8-18)28-24(32)17-11-14-30(15-12-17)22-21-23(27-16-26-22)31-13-5-3-4-6-20(31)29-21/h7-10,16-17H,2-6,11-15H2,1H3,(H,28,32).
What are the key properties of ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20912523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).