5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane

C23H28ClN5O3 — CID 142516442

IUPAC5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane
SMILESCC.Cn1cc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1
InChIInChI=1S/C21H22ClN5O3.C2H6/c1-27-11-12(10-24-27)9-23-19(28)15-8-13-7-14(22)17-16(18(13)30-15)21(26-20(29)25-17)5-3-2-4-6-21;1-2/h7-8,10-11H,2-6,9H2,1H3,(H,23,28)(H2,25,26,29);1-2H3
InChIKeyYOGZWHFTOGVTJS-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.07
Rot. Bonds3

About 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane

5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane (PubChem CID 142516442) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane.

Molecular Properties

Compound Name5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane
PubChem CID142516442
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane
SMILESCC.Cn1cc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1
InChIInChI=1S/C21H22ClN5O3.C2H6/c1-27-11-12(10-24-27)9-23-19(28)15-8-13-7-14(22)17-16(18(13)30-15)21(26-20(29)25-17)5-3-2-4-6-21;1-2/h7-8,10-11H,2-6,9H2,1H3,(H,23,28)(H2,25,26,29);1-2H3
InChIKeyYOGZWHFTOGVTJS-UHFFFAOYSA-N
XLogP5.07
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane?
The IUPAC name of 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane (CID 142516442) is 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane.
What is the SMILES notation for 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane?
The canonical SMILES for 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane is CC.Cn1cc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1.
What is the InChIKey of 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane?
The InChIKey is YOGZWHFTOGVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3.C2H6/c1-27-11-12(10-24-27)9-23-19(28)15-8-13-7-14(22)17-16(18(13)30-15)21(26-20(29)25-17)5-3-2-4-6-21;1-2/h7-8,10-11H,2-6,9H2,1H3,(H,23,28)(H2,25,26,29);1-2H3.
What are the key properties of 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane?
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane has a molecular weight of 457.96 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylpyrazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide;ethane is sourced from PubChem (CID 142516442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).