5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile

C19H18N2O2 — CID 17036922

IUPAC5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)C1OCCCC1C(c1cccc(O)c1)N2
InChIInChI=1S/C19H18N2O2/c20-11-12-6-7-17-16(9-12)19-15(5-2-8-23-19)18(21-17)13-3-1-4-14(22)10-13/h1,3-4,6-7,9-10,15,18-19,21-22H,2,5,8H2
InChIKeyWMVGWPFTFAKDPZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.90
Rot. Bonds1

About 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile

5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile (PubChem CID 17036922) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
PubChem CID17036922
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)C1OCCCC1C(c1cccc(O)c1)N2
InChIInChI=1S/C19H18N2O2/c20-11-12-6-7-17-16(9-12)19-15(5-2-8-23-19)18(21-17)13-3-1-4-14(22)10-13/h1,3-4,6-7,9-10,15,18-19,21-22H,2,5,8H2
InChIKeyWMVGWPFTFAKDPZ-UHFFFAOYSA-N
XLogP3.90
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The IUPAC name of 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile (CID 17036922) is 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile.
What is the SMILES notation for 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The canonical SMILES for 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile is N#Cc1ccc2c(c1)C1OCCCC1C(c1cccc(O)c1)N2.
What is the InChIKey of 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The InChIKey is WMVGWPFTFAKDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-11-12-6-7-17-16(9-12)19-15(5-2-8-23-19)18(21-17)13-3-1-4-14(22)10-13/h1,3-4,6-7,9-10,15,18-19,21-22H,2,5,8H2.
What are the key properties of 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile is sourced from PubChem (CID 17036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).