N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

C38H46Cl2N8O5 — CID 59973384

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (PubChem CID 59973384) has the molecular formula C38H46Cl2N8O5 and a molecular weight of 765.74 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• PubChem CID: 59973384
• Molecular Formula: C38H46Cl2N8O5
• Molecular Weight: 765.74 g/mol
• Exact Mass: 764.30
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• SMILES: COc1ccc(-n2cnnn2)cc1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N2CCN(CC(O)O)CC2)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C38H46Cl2N8O5/c1-44(36(51)31-23-30(9-11-34(31)53-2)48-26-41-42-43-48)24-28(27-8-10-32(39)33(40)22-27)12-15-45-16-13-38(14-17-45,29-6-4-3-5-7-29)37(52)47-20-18-46(19-21-47)25-35(49)50/h3-11,22-23,26,28,35,49-50H,12-21,24-25H2,1-2H3/t28-/m1/s1
• InChIKey: SDHCSKRCRWAZDU-MUUNZHRXSA-N
• XLogP: 3.71
• TPSA: 140.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (CID 59973384) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is COc1ccc(-n2cnnn2)cc1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N2CCN(CC(O)O)CC2)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The InChIKey is SDHCSKRCRWAZDU-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H46Cl2N8O5/c1-44(36(51)31-23-30(9-11-34(31)53-2)48-26-41-42-43-48)24-28(27-8-10-32(39)33(40)22-27)12-15-45-16-13-38(14-17-45,29-6-4-3-5-7-29)37(52)47-20-18-46(19-21-47)25-35(49)50/h3-11,22-23,26,28,35,49-50H,12-21,24-25H2,1-2H3/t28-/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide has a molecular weight of 765.74 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 59973384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).