ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide

C29H42N4O3 — CID 142535329

IUPACethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESCC.CC1C=CC(C(=O)NC2=CCCC=C2C(=O)NC2CCNCC2)=CC(N2CC(C)CCC2=O)=C1
InChIInChI=1S/C27H36N4O3.C2H6/c1-18-7-9-20(16-22(15-18)31-17-19(2)8-10-25(31)32)26(33)30-24-6-4-3-5-23(24)27(34)29-21-11-13-28-14-12-21;1-2/h5-7,9,15-16,18-19,21,28H,3-4,8,10-14,17H2,1-2H3,(H,29,34)(H,30,33);1-2H3
InChIKeyQSDIAMLTTBUNEF-UHFFFAOYSA-N
MW494.68 g/mol
LogP3.88
Rot. Bonds5

About ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide

ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 142535329) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID142535329
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Nameethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESCC.CC1C=CC(C(=O)NC2=CCCC=C2C(=O)NC2CCNCC2)=CC(N2CC(C)CCC2=O)=C1
InChIInChI=1S/C27H36N4O3.C2H6/c1-18-7-9-20(16-22(15-18)31-17-19(2)8-10-25(31)32)26(33)30-24-6-4-3-5-23(24)27(34)29-21-11-13-28-14-12-21;1-2/h5-7,9,15-16,18-19,21,28H,3-4,8,10-14,17H2,1-2H3,(H,29,34)(H,30,33);1-2H3
InChIKeyQSDIAMLTTBUNEF-UHFFFAOYSA-N
XLogP3.88
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide (CID 142535329) is ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide is CC.CC1C=CC(C(=O)NC2=CCCC=C2C(=O)NC2CCNCC2)=CC(N2CC(C)CCC2=O)=C1.
What is the InChIKey of ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is QSDIAMLTTBUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C2H6/c1-18-7-9-20(16-22(15-18)31-17-19(2)8-10-25(31)32)26(33)30-24-6-4-3-5-23(24)27(34)29-21-11-13-28-14-12-21;1-2/h5-7,9,15-16,18-19,21,28H,3-4,8,10-14,17H2,1-2H3,(H,29,34)(H,30,33);1-2H3.
What are the key properties of ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide?
ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-(5-methyl-2-oxopiperidin-1-yl)-N-[6-(piperidin-4-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 142535329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).