methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate

C34H37Cl2N5O4 — CID 21031225

About methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate

methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate (PubChem CID 21031225) has the molecular formula C34H37Cl2N5O4 and a molecular weight of 650.61 g/mol. Its IUPAC name is methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate
• PubChem CID: 21031225
• Molecular Formula: C34H37Cl2N5O4
• Molecular Weight: 650.61 g/mol
• Exact Mass: 649.22
• IUPAC Name: methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate
• SMILES: COC(=O)CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
• InChI: InChI=1S/C34H37Cl2N5O4/c1-45-32(42)22-40(33(43)29-18-23(20-37)17-25-5-2-3-6-28(25)29)21-26(24-7-8-30(35)31(36)19-24)9-14-39-15-10-27(11-16-39)41-13-4-12-38-34(41)44/h2-3,5-8,17-19,26-27H,4,9-16,21-22H2,1H3,(H,38,44)
• InChIKey: VDOVVUTVBZAUEE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate?

The IUPAC name of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate (CID 21031225) is methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate.

What is the SMILES notation for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate?

The canonical SMILES for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate is COC(=O)CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.

What is the InChIKey of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate?

The InChIKey is VDOVVUTVBZAUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N5O4/c1-45-32(42)22-40(33(43)29-18-23(20-37)17-25-5-2-3-6-28(25)29)21-26(24-7-8-30(35)31(36)19-24)9-14-39-15-10-27(11-16-39)41-13-4-12-38-34(41)44/h2-3,5-8,17-19,26-27H,4,9-16,21-22H2,1H3,(H,38,44).

What are the key properties of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate?

methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate has a molecular weight of 650.61 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate is sourced from PubChem (CID 21031225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).