N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide

C23H23N3O4 — CID 117089739

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(NC2CCC(O)CC2)nc2ccccc12
InChIInChI=1S/C23H23N3O4/c27-16-8-5-14(6-9-16)24-22-12-18(17-3-1-2-4-19(17)26-22)23(28)25-15-7-10-20-21(11-15)30-13-29-20/h1-4,7,10-12,14,16,27H,5-6,8-9,13H2,(H,24,26)(H,25,28)
InChIKeyYATJXGHALJMCMN-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.93
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide (PubChem CID 117089739) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
PubChem CID117089739
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(NC2CCC(O)CC2)nc2ccccc12
InChIInChI=1S/C23H23N3O4/c27-16-8-5-14(6-9-16)24-22-12-18(17-3-1-2-4-19(17)26-22)23(28)25-15-7-10-20-21(11-15)30-13-29-20/h1-4,7,10-12,14,16,27H,5-6,8-9,13H2,(H,24,26)(H,25,28)
InChIKeyYATJXGHALJMCMN-UHFFFAOYSA-N
XLogP3.93
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide
CID 1261575
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 27649831
N-(1,3-benzodioxol-5-yl)-5-(cyclopropylamino)pyridine-2-carboxamide
CID 109180197
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
CID 87633680
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
N-(1,3-benzodioxol-5-yl)-2-ethyl-4-methylquinoline-3-carboxamide
CID 9191613

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide (CID 117089739) is N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(NC2CCC(O)CC2)nc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide?
The InChIKey is YATJXGHALJMCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-16-8-5-14(6-9-16)24-22-12-18(17-3-1-2-4-19(17)26-22)23(28)25-15-7-10-20-21(11-15)30-13-29-20/h1-4,7,10-12,14,16,27H,5-6,8-9,13H2,(H,24,26)(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide is sourced from PubChem (CID 117089739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).