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

C26H41N7O — CID 20912317

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C26H41N7O/c1-19-9-6-10-20(2)32(19)16-8-13-27-26(34)21-11-7-14-31(17-21)24-23-25(29-18-28-24)33-15-5-3-4-12-22(33)30-23/h18-21H,3-17H2,1-2H3,(H,27,34)
InChIKeyBBZGGKSPVNRSOC-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.54
Rot. Bonds6

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

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912317) has the molecular formula C26H41N7O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912317
Molecular FormulaC26H41N7O
Molecular Weight467.66 g/mol
Exact Mass467.34
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C26H41N7O/c1-19-9-6-10-20(2)32(19)16-8-13-27-26(34)21-11-7-14-31(17-21)24-23-25(29-18-28-24)33-15-5-3-4-12-22(33)30-23/h18-21H,3-17H2,1-2H3,(H,27,34)
InChIKeyBBZGGKSPVNRSOC-UHFFFAOYSA-N
XLogP3.54
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912317) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-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-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is BBZGGKSPVNRSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O/c1-19-9-6-10-20(2)32(19)16-8-13-27-26(34)21-11-7-14-31(17-21)24-23-25(29-18-28-24)33-15-5-3-4-12-22(33)30-23/h18-21H,3-17H2,1-2H3,(H,27,34).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).