piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

C21H30N6O — CID 24792081

IUPACpiperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C21H30N6O/c28-21(26-10-4-2-5-11-26)16-8-13-25(14-9-16)19-18-20(23-15-22-19)27-12-6-1-3-7-17(27)24-18/h15-16H,1-14H2
InChIKeyQTTFVLXSXCHAKI-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.78
Rot. Bonds2

About piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (PubChem CID 24792081) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
PubChem CID24792081
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Namepiperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C21H30N6O/c28-21(26-10-4-2-5-11-26)16-8-13-25(14-9-16)19-18-20(23-15-22-19)27-12-6-1-3-7-17(27)24-18/h15-16H,1-14H2
InChIKeyQTTFVLXSXCHAKI-UHFFFAOYSA-N
XLogP2.78
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methylpiperidin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine
CID 16021245
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912316
N-[3-(2,6-dimethyl-1-piperidinyl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-3-piperidinecarboxamide
CID 20912317
N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912339
1-{6H,7H,8H,9H,10H-Azepino[2,1-H]purin-4-YL}-N-[2-(4-methylpiperidin-1-YL)ethyl]piperidine-3-carboxamide
CID 20912351
ethyl 1-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 20912567
(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912571
(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912572
(4-methyl-1-piperazinyl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-4-piperidinyl]methanone
CID 24792110
ethyl 4-{[1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)piperidin-3-yl]carbonyl}piperazine-1-carboxylate
CID 24793629
1-(1-{6H,7H,8H,9H,10H-Azepino[2,1-H]purin-4-YL}piperidine-3-carbonyl)-4-methylpiperazine
CID 20912378
(4-propylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
CID 20912386

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (CID 24792081) is piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The InChIKey is QTTFVLXSXCHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c28-21(26-10-4-2-5-11-26)16-8-13-25(14-9-16)19-18-20(23-15-22-19)27-12-6-1-3-7-17(27)24-18/h15-16H,1-14H2.
What are the key properties of piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 24792081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).