5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C22H27ClN4O4 — CID 137415839

IUPAC5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCO)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H27ClN4O4/c23-15-12-14-13-16(20(29)27-8-6-26(7-9-27)10-11-28)31-19(14)17-18(15)24-21(30)25-22(17)4-2-1-3-5-22/h12-13,28H,1-11H2,(H2,24,25,30)
InChIKeyVZQLZWKMXUMYIE-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.13
Rot. Bonds3

About 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415839) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415839
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCO)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H27ClN4O4/c23-15-12-14-13-16(20(29)27-8-6-26(7-9-27)10-11-28)31-19(14)17-18(15)24-21(30)25-22(17)4-2-1-3-5-22/h12-13,28H,1-11H2,(H2,24,25,30)
InChIKeyVZQLZWKMXUMYIE-UHFFFAOYSA-N
XLogP3.13
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415839) is 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCO)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is VZQLZWKMXUMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c23-15-12-14-13-16(20(29)27-8-6-26(7-9-27)10-11-28)31-19(14)17-18(15)24-21(30)25-22(17)4-2-1-3-5-22/h12-13,28H,1-11H2,(H2,24,25,30).
What are the key properties of 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 446.94 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).