3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

C33H37Cl2N5O3 — CID 18372261

About 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 18372261) has the molecular formula C33H37Cl2N5O3 and a molecular weight of 622.60 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
• PubChem CID: 18372261
• Molecular Formula: C33H37Cl2N5O3
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.23
• IUPAC Name: 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
• SMILES: COc1c(C#N)cc2ccccc2c1C(=O)N(C)CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H37Cl2N5O3/c1-38(32(41)30-27-7-4-3-6-23(27)18-25(20-36)31(30)43-2)21-24(22-8-9-28(34)29(35)19-22)10-15-39-16-11-26(12-17-39)40-14-5-13-37-33(40)42/h3-4,6-9,18-19,24,26H,5,10-17,21H2,1-2H3,(H,37,42)
• InChIKey: CNNIPRDMDODXLC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 18372261) is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The InChIKey is CNNIPRDMDODXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O3/c1-38(32(41)30-27-7-4-3-6-23(27)18-25(20-36)31(30)43-2)21-24(22-8-9-28(34)29(35)19-22)10-15-39-16-11-26(12-17-39)40-14-5-13-37-33(40)42/h3-4,6-9,18-19,24,26H,5,10-17,21H2,1-2H3,(H,37,42).

What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 622.60 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 18372261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).