1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

C35H42Cl2N4O3 — CID 73354840

IUPAC1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H42Cl2N4O3/c1-38(2)34(44)35(41-19-7-6-13-32(41)42)17-21-40(22-18-35)20-16-27(26-14-15-30(36)31(37)23-26)24-39(3)33(43)29-12-8-10-25-9-4-5-11-28(25)29/h4-5,8-12,14-15,23,27H,6-7,13,16-22,24H2,1-3H3/t27-/m1/s1
InChIKeyUHIIZWIJDFXPQG-HHHXNRCGSA-N
MW637.65 g/mol
LogP6.33
Rot. Bonds9

About 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 73354840) has the molecular formula C35H42Cl2N4O3 and a molecular weight of 637.65 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
PubChem CID73354840
Molecular FormulaC35H42Cl2N4O3
Molecular Weight637.65 g/mol
Exact Mass636.26
IUPAC Name1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H42Cl2N4O3/c1-38(2)34(44)35(41-19-7-6-13-32(41)42)17-21-40(22-18-35)20-16-27(26-14-15-30(36)31(37)23-26)24-39(3)33(43)29-12-8-10-25-9-4-5-11-28(25)29/h4-5,8-12,14-15,23,27H,6-7,13,16-22,24H2,1-3H3/t27-/m1/s1
InChIKeyUHIIZWIJDFXPQG-HHHXNRCGSA-N
XLogP6.33
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (CID 73354840) is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is UHIIZWIJDFXPQG-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H42Cl2N4O3/c1-38(2)34(44)35(41-19-7-6-13-32(41)42)17-21-40(22-18-35)20-16-27(26-14-15-30(36)31(37)23-26)24-39(3)33(43)29-12-8-10-25-9-4-5-11-28(25)29/h4-5,8-12,14-15,23,27H,6-7,13,16-22,24H2,1-3H3/t27-/m1/s1.
What are the key properties of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 637.65 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 73354840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).