2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde

C22H25ClN4O4 — CID 137416607

IUPAC2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde
SMILESO=CCN1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C22H25ClN4O4/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/h11-13H,1-10H2,(H2,24,25,30)
InChIKeyMNWFCIVBKUXYLV-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.34
Rot. Bonds3

About 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde

2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde (PubChem CID 137416607) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde
PubChem CID137416607
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde
SMILESO=CCN1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C22H25ClN4O4/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/h11-13H,1-10H2,(H2,24,25,30)
InChIKeyMNWFCIVBKUXYLV-UHFFFAOYSA-N
XLogP3.34
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde (CID 137416607) is 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde is O=CCN1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1.
What is the InChIKey of 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde?
The InChIKey is MNWFCIVBKUXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/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/h11-13H,1-10H2,(H2,24,25,30).
What are the key properties of 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde?
2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde has a molecular weight of 444.92 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carbonyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 137416607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).