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

C29H38ClN7O — CID 20912362

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

N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912362) has the molecular formula C29H38ClN7O and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912362
• Molecular Formula: C29H38ClN7O
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
• InChI: InChI=1S/C29H38ClN7O/c30-24-8-4-6-22(16-24)18-35-14-10-21(11-15-35)17-31-29(38)23-7-5-12-36(19-23)27-26-28(33-20-32-27)37-13-3-1-2-9-25(37)34-26/h4,6,8,16,20-21,23H,1-3,5,7,9-15,17-19H2,(H,31,38)
• InChIKey: RUAVJTVVXHZXPF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912362) is N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.

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

The InChIKey is RUAVJTVVXHZXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O/c30-24-8-4-6-22(16-24)18-35-14-10-21(11-15-35)17-31-29(38)23-7-5-12-36(19-23)27-26-28(33-20-32-27)37-13-3-1-2-9-25(37)34-26/h4,6,8,16,20-21,23H,1-3,5,7,9-15,17-19H2,(H,31,38).

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

N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).