5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C25H26ClN3O4 — CID 137416050

IUPAC5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(CC(O)c1ccccc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C25H26ClN3O4/c1-29(14-18(30)15-8-4-2-5-9-15)23(31)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(32)27-21)10-6-3-7-11-25/h2,4-5,8-9,12-13,18,30H,3,6-7,10-11,14H2,1H3,(H2,27,28,32)
InChIKeyAKQMDAPLZHCMRK-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.19
Rot. Bonds4

About 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416050) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416050
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(CC(O)c1ccccc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C25H26ClN3O4/c1-29(14-18(30)15-8-4-2-5-9-15)23(31)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(32)27-21)10-6-3-7-11-25/h2,4-5,8-9,12-13,18,30H,3,6-7,10-11,14H2,1H3,(H2,27,28,32)
InChIKeyAKQMDAPLZHCMRK-UHFFFAOYSA-N
XLogP5.19
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416050) is 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(CC(O)c1ccccc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is AKQMDAPLZHCMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-29(14-18(30)15-8-4-2-5-9-15)23(31)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(32)27-21)10-6-3-7-11-25/h2,4-5,8-9,12-13,18,30H,3,6-7,10-11,14H2,1H3,(H2,27,28,32).
What are the key properties of 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxy-2-phenylethyl)-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).