methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate

C38H39Cl2N3O5S — CID 11039856

IUPACmethyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c(OC)c(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1
InChIInChI=1S/C38H39Cl2N3O5S/c1-42(37(44)35-31-8-6-5-7-26(31)19-29(22-41)36(35)47-2)23-28(25-10-12-32(39)33(40)20-25)15-18-43-16-13-24(14-17-43)30-11-9-27(38(45)48-3)21-34(30)49(4)46/h5-12,19-21,24,28H,13-18,23H2,1-4H3/t28-,49?/m1/s1
InChIKeyXDRRFUWWCAQHOO-YZUQJVBZSA-N
MW720.72 g/mol
LogP7.68
Rot. Bonds11

About methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate

methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate (PubChem CID 11039856) has the molecular formula C38H39Cl2N3O5S and a molecular weight of 720.72 g/mol. Its IUPAC name is methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
PubChem CID11039856
Molecular FormulaC38H39Cl2N3O5S
Molecular Weight720.72 g/mol
Exact Mass719.20
IUPAC Namemethyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c(OC)c(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1
InChIInChI=1S/C38H39Cl2N3O5S/c1-42(37(44)35-31-8-6-5-7-26(31)19-29(22-41)36(35)47-2)23-28(25-10-12-32(39)33(40)20-25)15-18-43-16-13-24(14-17-43)30-11-9-27(38(45)48-3)21-34(30)49(4)46/h5-12,19-21,24,28H,13-18,23H2,1-4H3/t28-,49?/m1/s1
InChIKeyXDRRFUWWCAQHOO-YZUQJVBZSA-N
XLogP7.68
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The IUPAC name of methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate (CID 11039856) is methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-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-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The canonical SMILES for methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-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)c3c(OC)c(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-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
The InChIKey is XDRRFUWWCAQHOO-YZUQJVBZSA-N. The full InChI is InChI=1S/C38H39Cl2N3O5S/c1-42(37(44)35-31-8-6-5-7-26(31)19-29(22-41)36(35)47-2)23-28(25-10-12-32(39)33(40)20-25)15-18-43-16-13-24(14-17-43)30-11-9-27(38(45)48-3)21-34(30)49(4)46/h5-12,19-21,24,28H,13-18,23H2,1-4H3/t28-,49?/m1/s1.
What are the key properties of methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate?
methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate has a molecular weight of 720.72 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate is sourced from PubChem (CID 11039856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).