ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

C23H33N7O3 — CID 24793629

IUPACethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C23H33N7O3/c1-2-33-23(32)28-13-11-27(12-14-28)22(31)17-7-6-9-29(15-17)20-19-21(25-16-24-20)30-10-5-3-4-8-18(30)26-19/h16-17H,2-15H2,1H3
InChIKeyHCNWXIDZOQGJMM-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 24793629) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID24793629
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Nameethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C23H33N7O3/c1-2-33-23(32)28-13-11-27(12-14-28)22(31)17-7-6-9-29(15-17)20-19-21(25-16-24-20)30-10-5-3-4-8-18(30)26-19/h16-17H,2-15H2,1H3
InChIKeyHCNWXIDZOQGJMM-UHFFFAOYSA-N
XLogP2.07
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 24793629) is ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HCNWXIDZOQGJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-2-33-23(32)28-13-11-27(12-14-28)22(31)17-7-6-9-29(15-17)20-19-21(25-16-24-20)30-10-5-3-4-8-18(30)26-19/h16-17H,2-15H2,1H3.
What are the key properties of ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 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-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24793629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).