1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

C36H41Cl2N5O4 — CID 18344858

IUPAC1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C36H41Cl2N5O4/c1-40-35(46)36(43-16-7-6-10-31(43)44)14-18-42(19-15-36)17-13-26(24-11-12-29(37)30(38)21-24)23-41(2)34(45)32-28-9-5-4-8-25(28)20-27(22-39)33(32)47-3/h4-5,8-9,11-12,20-21,26H,6-7,10,13-19,23H2,1-3H3,(H,40,46)
InChIKeyOJNYEFLQZAKWEW-UHFFFAOYSA-N
MW678.66 g/mol
LogP5.87
Rot. Bonds10

About 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 18344858) has the molecular formula C36H41Cl2N5O4 and a molecular weight of 678.66 g/mol. Its IUPAC name is 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
PubChem CID18344858
Molecular FormulaC36H41Cl2N5O4
Molecular Weight678.66 g/mol
Exact Mass677.25
IUPAC Name1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C36H41Cl2N5O4/c1-40-35(46)36(43-16-7-6-10-31(43)44)14-18-42(19-15-36)17-13-26(24-11-12-29(37)30(38)21-24)23-41(2)34(45)32-28-9-5-4-8-25(28)20-27(22-39)33(32)47-3/h4-5,8-9,11-12,20-21,26H,6-7,10,13-19,23H2,1-3H3,(H,40,46)
InChIKeyOJNYEFLQZAKWEW-UHFFFAOYSA-N
XLogP5.87
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (CID 18344858) is 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is CNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is OJNYEFLQZAKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N5O4/c1-40-35(46)36(43-16-7-6-10-31(43)44)14-18-42(19-15-36)17-13-26(24-11-12-29(37)30(38)21-24)23-41(2)34(45)32-28-9-5-4-8-25(28)20-27(22-39)33(32)47-3/h4-5,8-9,11-12,20-21,26H,6-7,10,13-19,23H2,1-3H3,(H,40,46).
What are the key properties of 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 678.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 18344858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).