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

C24H39N7O — CID 20912257

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

N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912257) has the molecular formula C24H39N7O and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912257
• Molecular Formula: C24H39N7O
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.32
• IUPAC Name: N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: CCCCN(CC)CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
• InChI: InChI=1S/C24H39N7O/c1-3-5-13-29(4-2)16-12-25-24(32)19-10-9-14-30(17-19)22-21-23(27-18-26-22)31-15-8-6-7-11-20(31)28-21/h18-19H,3-17H2,1-2H3,(H,25,32)
• InChIKey: NDJDXIHWNPOWSM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The IUPAC name of 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) is N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CCCCN(CC)CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.

What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The InChIKey is NDJDXIHWNPOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O/c1-3-5-13-29(4-2)16-12-25-24(32)19-10-9-14-30(17-19)22-21-23(27-18-26-22)31-15-8-6-7-11-20(31)28-21/h18-19H,3-17H2,1-2H3,(H,25,32).

What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).