4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane

C31H44N6O — CID 177354281

About 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane

4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane (PubChem CID 177354281) has the molecular formula C31H44N6O and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane.

Molecular Properties

• Compound Name: 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane
• PubChem CID: 177354281
• Molecular Formula: C31H44N6O
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.36
• IUPAC Name: 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane
• SMILES: C=C1/C=C(/C(C)N2CCC(c3ccc(C(=O)N(C)C)cc3)CC2)N(C)NC/C=C\1c1ccc(N)cn1.CC
• InChI: InChI=1S/C29H38N6O.C2H6/c1-20-18-28(34(5)32-15-12-26(20)27-11-10-25(30)19-31-27)21(2)35-16-13-23(14-17-35)22-6-8-24(9-7-22)29(36)33(3)4;1-2/h6-12,18-19,21,23,32H,1,13-17,30H2,2-5H3;1-2H3/b26-12+,28-18-
• InChIKey: MZWDQGOCDCHBPX-CSCFSXDUSA-N
• XLogP: 4.93
• TPSA: 77.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane?

The IUPAC name of 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane (CID 177354281) is 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane.

What is the SMILES notation for 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane?

The canonical SMILES for 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane is C=C1/C=C(/C(C)N2CCC(c3ccc(C(=O)N(C)C)cc3)CC2)N(C)NC/C=C\1c1ccc(N)cn1.CC.

What is the InChIKey of 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane?

The InChIKey is MZWDQGOCDCHBPX-CSCFSXDUSA-N. The full InChI is InChI=1S/C29H38N6O.C2H6/c1-20-18-28(34(5)32-15-12-26(20)27-11-10-25(30)19-31-27)21(2)35-16-13-23(14-17-35)22-6-8-24(9-7-22)29(36)33(3)4;1-2/h6-12,18-19,21,23,32H,1,13-17,30H2,2-5H3;1-2H3/b26-12+,28-18-;.

What are the key properties of 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane?

4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane has a molecular weight of 516.73 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[(3Z,6E)-6-(5-amino-2-pyridinyl)-2-methyl-5-methylidene-1,8-dihydrodiazocin-3-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 177354281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).