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

C22H24ClN5O3 — CID 137416217

IUPAC5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCCn4ccnc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H24ClN5O3/c23-15-11-14-12-16(20(29)25-7-4-9-28-10-8-24-13-28)31-19(14)17-18(15)26-21(30)27-22(17)5-2-1-3-6-22/h8,10-13H,1-7,9H2,(H,25,29)(H2,26,27,30)
InChIKeyBVRFFVCMOALAHL-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.40
Rot. Bonds5

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

5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416217) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416217
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCCn4ccnc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H24ClN5O3/c23-15-11-14-12-16(20(29)25-7-4-9-28-10-8-24-13-28)31-19(14)17-18(15)26-21(30)27-22(17)5-2-1-3-6-22/h8,10-13H,1-7,9H2,(H,25,29)(H2,26,27,30)
InChIKeyBVRFFVCMOALAHL-UHFFFAOYSA-N
XLogP4.40
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Related Compounds

3-[2-(1-Benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-chloroquinazolin-4-one chloride
CID 155518691
US11685745, Example 355
CID 137415848
US11685745, Example 280
CID 137415978
US11685745, Example 334
CID 137416656
US11685745, Example 373
CID 137416673
US11685745, Example 367
CID 137416772
N-[(3-chlorophenyl)methyl]-4-imidazol-1-yl-1-benzofuran-7-carboxamide
CID 49791359
US11685745, Example 324
CID 137415843
US11685745, Example 425
CID 137415851
US11685745, Example 30
CID 137415903
US11685745, Example 504
CID 137415921
US11685745, Example 491
CID 137415941

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416217) is 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCCCn4ccnc4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is BVRFFVCMOALAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c23-15-11-14-12-16(20(29)25-7-4-9-28-10-8-24-13-28)31-19(14)17-18(15)26-21(30)27-22(17)5-2-1-3-6-22/h8,10-13H,1-7,9H2,(H,25,29)(H2,26,27,30).
What are the key properties of 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-imidazol-1-ylpropyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).