methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate

C37H37Cl2N3O4S — CID 11093690

IUPACmethyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1
InChIInChI=1S/C37H37Cl2N3O4S/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45/h4-11,18-21,25,29H,12-17,23H2,1-3H3/t29-,47?/m1/s1
InChIKeyOJHOSFTWQCXDFZ-CVNCJCJLSA-N
MW690.69 g/mol
LogP7.67
Rot. Bonds10

About methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate

methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate (PubChem CID 11093690) has the molecular formula C37H37Cl2N3O4S and a molecular weight of 690.69 g/mol. Its IUPAC name is methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
PubChem CID11093690
Molecular FormulaC37H37Cl2N3O4S
Molecular Weight690.69 g/mol
Exact Mass689.19
IUPAC Namemethyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1
InChIInChI=1S/C37H37Cl2N3O4S/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45/h4-11,18-21,25,29H,12-17,23H2,1-3H3/t29-,47?/m1/s1
InChIKeyOJHOSFTWQCXDFZ-CVNCJCJLSA-N
XLogP7.67
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The IUPAC name of methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate (CID 11093690) is methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate.
What is the SMILES notation for methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The canonical SMILES for methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate is COC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1.
What is the InChIKey of methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The InChIKey is OJHOSFTWQCXDFZ-CVNCJCJLSA-N. The full InChI is InChI=1S/C37H37Cl2N3O4S/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45/h4-11,18-21,25,29H,12-17,23H2,1-3H3/t29-,47?/m1/s1.
What are the key properties of methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate has a molecular weight of 690.69 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate is sourced from PubChem (CID 11093690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).