1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide

C29H42N6O2 — CID 91551597

IUPAC1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C29H42N6O2/c1-4-28-31-30-21(2)35(28)27-19-25-11-12-26(20-27)33(25)15-8-16-34(24-9-6-5-7-10-24)29(37)23-13-17-32(18-14-23)22(3)36/h5-7,9-10,23,25-27H,4,8,11-20H2,1-3H3
InChIKeyOCHBWCCPMSCEIB-UHFFFAOYSA-N
MW506.70 g/mol
LogP4.00
Rot. Bonds8

About 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide

1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 91551597) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide
PubChem CID91551597
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Name1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C29H42N6O2/c1-4-28-31-30-21(2)35(28)27-19-25-11-12-26(20-27)33(25)15-8-16-34(24-9-6-5-7-10-24)29(37)23-13-17-32(18-14-23)22(3)36/h5-7,9-10,23,25-27H,4,8,11-20H2,1-3H3
InChIKeyOCHBWCCPMSCEIB-UHFFFAOYSA-N
XLogP4.00
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide (CID 91551597) is 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide is CCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is OCHBWCCPMSCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-4-28-31-30-21(2)35(28)27-19-25-11-12-26(20-27)33(25)15-8-16-34(24-9-6-5-7-10-24)29(37)23-13-17-32(18-14-23)22(3)36/h5-7,9-10,23,25-27H,4,8,11-20H2,1-3H3.
What are the key properties of 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide?
1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 506.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 91551597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).