N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

C26H41N7O — CID 20912482

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C26H41N7O/c1-2-21-9-5-7-14-31(21)15-8-13-27-26(34)20-11-17-32(18-12-20)24-23-25(29-19-28-24)33-16-6-3-4-10-22(33)30-23/h19-21H,2-18H2,1H3,(H,27,34)
InChIKeyAKNCSJRKGWTDMR-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.54
Rot. Bonds7

About N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912482) has the molecular formula C26H41N7O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912482
Molecular FormulaC26H41N7O
Molecular Weight467.66 g/mol
Exact Mass467.34
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C26H41N7O/c1-2-21-9-5-7-14-31(21)15-8-13-27-26(34)20-11-17-32(18-12-20)24-23-25(29-19-28-24)33-16-6-3-4-10-22(33)30-23/h19-21H,2-18H2,1H3,(H,27,34)
InChIKeyAKNCSJRKGWTDMR-UHFFFAOYSA-N
XLogP3.54
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912482) is N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is CCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is AKNCSJRKGWTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O/c1-2-21-9-5-7-14-31(21)15-8-13-27-26(34)20-11-17-32(18-12-20)24-23-25(29-19-28-24)33-16-6-3-4-10-22(33)30-23/h19-21H,2-18H2,1H3,(H,27,34).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).