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

C24H34N6O3 — CID 20912567

IUPACethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIInChI=1S/C24H34N6O3/c1-2-33-24(32)18-9-14-29(15-10-18)23(31)17-7-12-28(13-8-17)21-20-22(26-16-25-21)30-11-5-3-4-6-19(30)27-20/h16-18H,2-15H2,1H3
InChIKeyMCBUKWVOEDDOSE-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.57
Rot. Bonds4

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

ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 20912567) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID20912567
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nameethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIInChI=1S/C24H34N6O3/c1-2-33-24(32)18-9-14-29(15-10-18)23(31)17-7-12-28(13-8-17)21-20-22(26-16-25-21)30-11-5-3-4-6-19(30)27-20/h16-18H,2-15H2,1H3
InChIKeyMCBUKWVOEDDOSE-UHFFFAOYSA-N
XLogP2.57
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 20912567) is ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is MCBUKWVOEDDOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-2-33-24(32)18-9-14-29(15-10-18)23(31)17-7-12-28(13-8-17)21-20-22(26-16-25-21)30-11-5-3-4-6-19(30)27-20/h16-18H,2-15H2,1H3.
What are the key properties of ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20912567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).