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

C26H28ClN3O4 — CID 167708458

IUPAC5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(OC)c4OC)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H28ClN3O4/c1-15-29-22-18(27)12-17-13-20(34-24(17)21(22)26(30-15)10-5-4-6-11-26)25(31)28-14-16-8-7-9-19(32-2)23(16)33-3/h7-9,12-13,29-30H,1,4-6,10-11,14H2,2-3H3,(H,28,31)
InChIKeyZLTJJXDZSSDGFM-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.68
Rot. Bonds5

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

5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 167708458) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID167708458
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(OC)c4OC)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H28ClN3O4/c1-15-29-22-18(27)12-17-13-20(34-24(17)21(22)26(30-15)10-5-4-6-11-26)25(31)28-14-16-8-7-9-19(32-2)23(16)33-3/h7-9,12-13,29-30H,1,4-6,10-11,14H2,2-3H3,(H,28,31)
InChIKeyZLTJJXDZSSDGFM-UHFFFAOYSA-N
XLogP5.68
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 167708458) is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is C=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(OC)c4OC)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is ZLTJJXDZSSDGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-15-29-22-18(27)12-17-13-20(34-24(17)21(22)26(30-15)10-5-4-6-11-26)25(31)28-14-16-8-7-9-19(32-2)23(16)33-3/h7-9,12-13,29-30H,1,4-6,10-11,14H2,2-3H3,(H,28,31).
What are the key properties of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 167708458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).