5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide

C30H36N4O5 — CID 11555571

IUPAC5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN(C)CCOc1ccc(CNC2CCC(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)CC2)cc1
InChIInChI=1S/C30H36N4O5/c1-34(2)13-14-37-25-10-3-20(4-11-25)17-31-23-6-8-24(9-7-23)33-30(36)26-15-22(18-32-29(26)35)21-5-12-27-28(16-21)39-19-38-27/h3-5,10-12,15-16,18,23-24,31H,6-9,13-14,17,19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyFHIIYONBCKBBIJ-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.54
Rot. Bonds10

About 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 11555571) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID11555571
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN(C)CCOc1ccc(CNC2CCC(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)CC2)cc1
InChIInChI=1S/C30H36N4O5/c1-34(2)13-14-37-25-10-3-20(4-11-25)17-31-23-6-8-24(9-7-23)33-30(36)26-15-22(18-32-29(26)35)21-5-12-27-28(16-21)39-19-38-27/h3-5,10-12,15-16,18,23-24,31H,6-9,13-14,17,19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyFHIIYONBCKBBIJ-UHFFFAOYSA-N
XLogP3.54
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide
CID 11626488
5-(1,3-benzodioxol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11670116
N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]cyclohexyl]acetamide
CID 119110630
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]thiophene-2-carboxamide
CID 60520481
N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
CID 43282414
5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11605000
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565579
N-[[4-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]cyclopropanamine
CID 62417571
N-[[4-[2-[3-methoxypropyl(methyl)amino]ethoxy]phenyl]methyl]cyclopropanamine
CID 63009386
3-(cyclopropylamino)-N-[4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 60928327
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
5-N-cyclopropyl-3-N-methyl-3-N-[(4-methylphenyl)methyl]-2-oxo-1H-pyridine-3,5-dicarboxamide
CID 126648564

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide (CID 11555571) is 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide is CN(C)CCOc1ccc(CNC2CCC(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)CC2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is FHIIYONBCKBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-34(2)13-14-37-25-10-3-20(4-11-25)17-31-23-6-8-24(9-7-23)33-30(36)26-15-22(18-32-29(26)35)21-5-12-27-28(16-21)39-19-38-27/h3-5,10-12,15-16,18,23-24,31H,6-9,13-14,17,19H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11555571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).