N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide

C25H27N3O4 — CID 60577994

IUPACN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C25H27N3O4/c29-21-15-27-28(20-7-3-2-6-19(20)21)13-10-24(30)26-16-25(11-4-1-5-12-25)18-8-9-22-23(14-18)32-17-31-22/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,26,30)
InChIKeyGANNTTIFPZWOII-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.53
Rot. Bonds6

About N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide

N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide (PubChem CID 60577994) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
PubChem CID60577994
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C25H27N3O4/c29-21-15-27-28(20-7-3-2-6-19(20)21)13-10-24(30)26-16-25(11-4-1-5-12-25)18-8-9-22-23(14-18)32-17-31-22/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,26,30)
InChIKeyGANNTTIFPZWOII-UHFFFAOYSA-N
XLogP3.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-oxocinnolin-1-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 17490457
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 60578167
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51278884
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 120887565
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 60578282
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 94632802
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-N-[(1-phenylcyclohexyl)methyl]propanamide
CID 91960181
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 60578338

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide (CID 60577994) is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide is O=C(CCn1ncc(=O)c2ccccc21)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide?
The InChIKey is GANNTTIFPZWOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-21-15-27-28(20-7-3-2-6-19(20)21)13-10-24(30)26-16-25(11-4-1-5-12-25)18-8-9-22-23(14-18)32-17-31-22/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,26,30).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide?
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide has a molecular weight of 433.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide is sourced from PubChem (CID 60577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).