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

C35H40Cl2N6O4 — CID 10930422

IUPAC1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCNC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H40Cl2N6O4/c1-39-33(45)35(43-15-6-14-40-34(43)46)12-17-42(18-13-35)16-11-25(23-9-10-28(36)29(37)20-23)22-41(2)32(44)30-27-8-5-4-7-24(27)19-26(21-38)31(30)47-3/h4-5,7-10,19-20,25H,6,11-18,22H2,1-3H3,(H,39,45)(H,40,46)/t25-/m1/s1
InChIKeyQIRWFRRKYTYIRX-RUZDIDTESA-N
MW679.65 g/mol
LogP5.27
Rot. Bonds10

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

1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide (PubChem CID 10930422) has the molecular formula C35H40Cl2N6O4 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide
PubChem CID10930422
Molecular FormulaC35H40Cl2N6O4
Molecular Weight679.65 g/mol
Exact Mass678.25
IUPAC Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCNC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H40Cl2N6O4/c1-39-33(45)35(43-15-6-14-40-34(43)46)12-17-42(18-13-35)16-11-25(23-9-10-28(36)29(37)20-23)22-41(2)32(44)30-27-8-5-4-7-24(27)19-26(21-38)31(30)47-3/h4-5,7-10,19-20,25H,6,11-18,22H2,1-3H3,(H,39,45)(H,40,46)/t25-/m1/s1
InChIKeyQIRWFRRKYTYIRX-RUZDIDTESA-N
XLogP5.27
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide (CID 10930422) is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide is CNC(=O)C1(N2CCCNC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide?
The InChIKey is QIRWFRRKYTYIRX-RUZDIDTESA-N. The full InChI is InChI=1S/C35H40Cl2N6O4/c1-39-33(45)35(43-15-6-14-40-34(43)46)12-17-42(18-13-35)16-11-25(23-9-10-28(36)29(37)20-23)22-41(2)32(44)30-27-8-5-4-7-24(27)19-26(21-38)31(30)47-3/h4-5,7-10,19-20,25H,6,11-18,22H2,1-3H3,(H,39,45)(H,40,46)/t25-/m1/s1.
What are the key properties of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide?
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide has a molecular weight of 679.65 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 10930422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).