N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide

C35H47N3O3 — CID 142964780

IUPACN-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
SMILESCC1=CC=C(N(C(=O)c2ccco2)C2CCN(CCC3(CCN4CC5=C(C=CCC5)C4=O)CCCCC3)CC2)CC1
InChIInChI=1S/C35H47N3O3/c1-27-11-13-29(14-12-27)38(34(40)32-10-7-25-41-32)30-15-21-36(22-16-30)23-19-35(17-5-2-6-18-35)20-24-37-26-28-8-3-4-9-31(28)33(37)39/h4,7,9-11,13,25,30H,2-3,5-6,8,12,14-24,26H2,1H3
InChIKeyUQHWILQLGILAGN-UHFFFAOYSA-N
MW557.78 g/mol
LogP7.03
Rot. Bonds9

About N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide

N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide (PubChem CID 142964780) has the molecular formula C35H47N3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
PubChem CID142964780
Molecular FormulaC35H47N3O3
Molecular Weight557.78 g/mol
Exact Mass557.36
IUPAC NameN-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
SMILESCC1=CC=C(N(C(=O)c2ccco2)C2CCN(CCC3(CCN4CC5=C(C=CCC5)C4=O)CCCCC3)CC2)CC1
InChIInChI=1S/C35H47N3O3/c1-27-11-13-29(14-12-27)38(34(40)32-10-7-25-41-32)30-15-21-36(22-16-30)23-19-35(17-5-2-6-18-35)20-24-37-26-28-8-3-4-9-31(28)33(37)39/h4,7,9-11,13,25,30H,2-3,5-6,8,12,14-24,26H2,1H3
InChIKeyUQHWILQLGILAGN-UHFFFAOYSA-N
XLogP7.03
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide (CID 142964780) is N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide is CC1=CC=C(N(C(=O)c2ccco2)C2CCN(CCC3(CCN4CC5=C(C=CCC5)C4=O)CCCCC3)CC2)CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The InChIKey is UQHWILQLGILAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O3/c1-27-11-13-29(14-12-27)38(34(40)32-10-7-25-41-32)30-15-21-36(22-16-30)23-19-35(17-5-2-6-18-35)20-24-37-26-28-8-3-4-9-31(28)33(37)39/h4,7,9-11,13,25,30H,2-3,5-6,8,12,14-24,26H2,1H3.
What are the key properties of N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide has a molecular weight of 557.78 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 142964780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).