1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol

C26H30ClN3O2S — CID 167646709

IUPAC1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H30ClN3O2S/c1-17-28-23-20(27)15-18-14-19(32-24(18)22(23)25(29-17)7-3-2-4-8-25)16-30-11-9-26(31,10-12-30)21-6-5-13-33-21/h5-6,13-15,28-29,31H,1-4,7-12,16H2
InChIKeyPZBOUVGQKBCEJQ-UHFFFAOYSA-N
MW484.07 g/mol
LogP6.28
Rot. Bonds3

About 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol

1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol (PubChem CID 167646709) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol
PubChem CID167646709
Molecular FormulaC26H30ClN3O2S
Molecular Weight484.07 g/mol
Exact Mass483.17
IUPAC Name1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H30ClN3O2S/c1-17-28-23-20(27)15-18-14-19(32-24(18)22(23)25(29-17)7-3-2-4-8-25)16-30-11-9-26(31,10-12-30)21-6-5-13-33-21/h5-6,13-15,28-29,31H,1-4,7-12,16H2
InChIKeyPZBOUVGQKBCEJQ-UHFFFAOYSA-N
XLogP6.28
TPSA60.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol?
The IUPAC name of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol (CID 167646709) is 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol.
What is the SMILES notation for 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol?
The canonical SMILES for 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol is C=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol?
The InChIKey is PZBOUVGQKBCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c1-17-28-23-20(27)15-18-14-19(32-24(18)22(23)25(29-17)7-3-2-4-8-25)16-30-11-9-26(31,10-12-30)21-6-5-13-33-21/h5-6,13-15,28-29,31H,1-4,7-12,16H2.
What are the key properties of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol?
1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol has a molecular weight of 484.07 g/mol, XLogP of 6.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]-4-thiophen-2-ylpiperidin-4-ol is sourced from PubChem (CID 167646709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).