5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]

C22H29ClN4O3S — CID 167710745

IUPAC5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCN(S(C)(=O)=O)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H29ClN4O3S/c1-15-24-20-18(23)13-16-12-17(14-26-8-10-27(11-9-26)31(2,28)29)30-21(16)19(20)22(25-15)6-4-3-5-7-22/h12-13,24-25H,1,3-11,14H2,2H3
InChIKeyZUNHZFPJZMEVSH-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.81
Rot. Bonds3

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

5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] (PubChem CID 167710745) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane].

Molecular Properties

Compound Name5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
PubChem CID167710745
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCN(S(C)(=O)=O)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H29ClN4O3S/c1-15-24-20-18(23)13-16-12-17(14-26-8-10-27(11-9-26)31(2,28)29)30-21(16)19(20)22(25-15)6-4-3-5-7-22/h12-13,24-25H,1,3-11,14H2,2H3
InChIKeyZUNHZFPJZMEVSH-UHFFFAOYSA-N
XLogP3.81
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The IUPAC name of 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] (CID 167710745) is 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane].
What is the SMILES notation for 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The canonical SMILES for 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] is C=C1Nc2c(Cl)cc3cc(CN4CCN(S(C)(=O)=O)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The InChIKey is ZUNHZFPJZMEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-15-24-20-18(23)13-16-12-17(14-26-8-10-27(11-9-26)31(2,28)29)30-21(16)19(20)22(25-15)6-4-3-5-7-22/h12-13,24-25H,1,3-11,14H2,2H3.
What are the key properties of 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] has a molecular weight of 465.02 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methylidene-2-[(4-methylsulfonylpiperazin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 167710745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).