N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide

C27H48N8O3 — CID 22260487

About N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide

N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide (PubChem CID 22260487) has the molecular formula C27H48N8O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 22260487
• Molecular Formula: C27H48N8O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.38
• IUPAC Name: N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide
• SMILES: CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)N2CCN(C)CC2)N2CCOCC2)CC1
• InChI: InChI=1S/C27H48N8O3/c1-6-9-33-10-7-27(21-28,8-11-33)31-23(36)22(20-26(2,3)4)29-24(34-16-18-38-19-17-34)30-25(37)35-14-12-32(5)13-15-35/h22H,6-20H2,1-5H3,(H,31,36)(H,29,30,37)
• InChIKey: KCVUOLHPJWJXQH-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide (CID 22260487) is N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)N2CCN(C)CC2)N2CCOCC2)CC1.

What is the InChIKey of N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is KCVUOLHPJWJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N8O3/c1-6-9-33-10-7-27(21-28,8-11-33)31-23(36)22(20-26(2,3)4)29-24(34-16-18-38-19-17-34)30-25(37)35-14-12-32(5)13-15-35/h22H,6-20H2,1-5H3,(H,31,36)(H,29,30,37).

What are the key properties of N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide?

N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 22260487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).