N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C21H32N6O2 — CID 20912264

IUPACN-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C21H32N6O2/c1-2-29-13-7-10-22-21(28)16-8-6-11-26(14-16)19-18-20(24-15-23-19)27-12-5-3-4-9-17(27)25-18/h15-16H,2-14H2,1H3,(H,22,28)
InChIKeyWYSCLXZUWNWOGT-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.31
Rot. Bonds7

About N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912264) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912264
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C21H32N6O2/c1-2-29-13-7-10-22-21(28)16-8-6-11-26(14-16)19-18-20(24-15-23-19)27-12-5-3-4-9-17(27)25-18/h15-16H,2-14H2,1H3,(H,22,28)
InChIKeyWYSCLXZUWNWOGT-UHFFFAOYSA-N
XLogP2.31
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912242
N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912257
N-[(2-ethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912267
N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 92690049
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912336
N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350
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-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
N-(6-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912219
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912276
N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912284

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912264) is N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CCOCCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.
What is the InChIKey of N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is WYSCLXZUWNWOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-2-29-13-7-10-22-21(28)16-8-6-11-26(14-16)19-18-20(24-15-23-19)27-12-5-3-4-9-17(27)25-18/h15-16H,2-14H2,1H3,(H,22,28).
What are the key properties of N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).