methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)

C83H111N15O4 — CID 161299123

About methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)

methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide) (PubChem CID 161299123) has the molecular formula C83H111N15O4 and a molecular weight of 1382.90 g/mol. Its IUPAC name is methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide).

Molecular Properties

• Compound Name: methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)
• PubChem CID: 161299123
• Molecular Formula: C83H111N15O4
• Molecular Weight: 1382.90 g/mol
• Exact Mass: 1381.89
• IUPAC Name: methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)
• SMILES: C.Cc1ccc(N2CCCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Cc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1
• InChI: InChI=1S/C21H28N4O.C21H27N3O.2C20H26N4O.CH4/c1-16(2)18-6-8-19(9-7-18)23-21(26)25-12-4-11-24(13-14-25)20-10-5-17(3)15-22-20;1-16(2)19-7-5-18(6-8-19)14-21(25)24-12-10-23(11-13-24)20-9-4-17(3)15-22-20;2*1-15(2)17-5-7-18(8-6-17)22-20(25)24-12-10-23(11-13-24)19-9-4-16(3)14-21-19;/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,26);4-9,15-16H,10-14H2,1-3H3;2*4-9,14-15H,10-13H2,1-3H3,(H,22,25);1H4
• InChIKey: VHJGZSUTMCCSQQ-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 181.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.90
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)?

The IUPAC name of methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide) (CID 161299123) is methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide).

What is the SMILES notation for methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)?

The canonical SMILES for methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide) is C.Cc1ccc(N2CCCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Cc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1.Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1.

What is the InChIKey of methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)?

The InChIKey is VHJGZSUTMCCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.C21H27N3O.2C20H26N4O.CH4/c1-16(2)18-6-8-19(9-7-18)23-21(26)25-12-4-11-24(13-14-25)20-10-5-17(3)15-22-20;1-16(2)19-7-5-18(6-8-19)14-21(25)24-12-10-23(11-13-24)20-9-4-17(3)15-22-20;2*1-15(2)17-5-7-18(8-6-17)22-20(25)24-12-10-23(11-13-24)19-9-4-16(3)14-21-19;/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,26);4-9,15-16H,10-14H2,1-3H3;2*4-9,14-15H,10-13H2,1-3H3,(H,22,25);1H4.

What are the key properties of methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide)?

methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide) has a molecular weight of 1382.90 g/mol, XLogP of 16.03, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide;bis(4-(5-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide) is sourced from PubChem (CID 161299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).