N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide

C32H38N6O4 — CID 20637944

IUPACN-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide
SMILESCCOc1ccc([C@@H]2CCCN(C)[C@@H]2NC(=O)c2ccc(-c3nnn(Cc4ccc(OC)cc4)n3)cc2)cc1OCC
InChIInChI=1S/C32H38N6O4/c1-5-41-28-18-15-25(20-29(28)42-6-2)27-8-7-19-37(3)31(27)33-32(39)24-13-11-23(12-14-24)30-34-36-38(35-30)21-22-9-16-26(40-4)17-10-22/h9-18,20,27,31H,5-8,19,21H2,1-4H3,(H,33,39)/t27-,31-/m0/s1
InChIKeyHVSGDKSUMLEDKZ-DHIFEGFHSA-N
MW570.69 g/mol
LogP4.76
Rot. Bonds11

About N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide

N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide (PubChem CID 20637944) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide
PubChem CID20637944
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC NameN-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide
SMILESCCOc1ccc([C@@H]2CCCN(C)[C@@H]2NC(=O)c2ccc(-c3nnn(Cc4ccc(OC)cc4)n3)cc2)cc1OCC
InChIInChI=1S/C32H38N6O4/c1-5-41-28-18-15-25(20-29(28)42-6-2)27-8-7-19-37(3)31(27)33-32(39)24-13-11-23(12-14-24)30-34-36-38(35-30)21-22-9-16-26(40-4)17-10-22/h9-18,20,27,31H,5-8,19,21H2,1-4H3,(H,33,39)/t27-,31-/m0/s1
InChIKeyHVSGDKSUMLEDKZ-DHIFEGFHSA-N
XLogP4.76
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide 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 N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide?
The IUPAC name of N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide (CID 20637944) is N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide is CCOc1ccc([C@@H]2CCCN(C)[C@@H]2NC(=O)c2ccc(-c3nnn(Cc4ccc(OC)cc4)n3)cc2)cc1OCC.
What is the InChIKey of N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide?
The InChIKey is HVSGDKSUMLEDKZ-DHIFEGFHSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-5-41-28-18-15-25(20-29(28)42-6-2)27-8-7-19-37(3)31(27)33-32(39)24-13-11-23(12-14-24)30-34-36-38(35-30)21-22-9-16-26(40-4)17-10-22/h9-18,20,27,31H,5-8,19,21H2,1-4H3,(H,33,39)/t27-,31-/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide?
N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide has a molecular weight of 570.69 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 20637944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).