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

C23H27ClN4O — CID 167684958

IUPAC1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCC(C#N)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H27ClN4O/c1-15-26-21-19(24)12-17-11-18(14-28-9-5-16(13-25)6-10-28)29-22(17)20(21)23(27-15)7-3-2-4-8-23/h11-12,16,26-27H,1-10,14H2
InChIKeyWBVASMFMKFZKLN-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.47
Rot. Bonds2

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

1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile (PubChem CID 167684958) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile
PubChem CID167684958
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCC(C#N)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H27ClN4O/c1-15-26-21-19(24)12-17-11-18(14-28-9-5-16(13-25)6-10-28)29-22(17)20(21)23(27-15)7-3-2-4-8-23/h11-12,16,26-27H,1-10,14H2
InChIKeyWBVASMFMKFZKLN-UHFFFAOYSA-N
XLogP5.47
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]piperidine-4-carbonitrile?
The IUPAC name of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile (CID 167684958) is 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile is C=C1Nc2c(Cl)cc3cc(CN4CCC(C#N)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]piperidine-4-carbonitrile?
The InChIKey is WBVASMFMKFZKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-15-26-21-19(24)12-17-11-18(14-28-9-5-16(13-25)6-10-28)29-22(17)20(21)23(27-15)7-3-2-4-8-23/h11-12,16,26-27H,1-10,14H2.
What are the key properties of 1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile?
1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidine-4-carbonitrile has a molecular weight of 410.95 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperidine-4-carbonitrile is sourced from PubChem (CID 167684958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).