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

C25H30ClN5O3 — CID 137415984

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

5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415984) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• PubChem CID: 137415984
• Molecular Formula: C25H30ClN5O3
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.20
• IUPAC Name: 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• SMILES: Cc1cc(C)n(CCCN(C)C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)n1
• InChI: InChI=1S/C25H30ClN5O3/c1-15-12-16(2)31(29-15)11-7-10-30(3)23(32)19-14-17-13-18(26)21-20(22(17)34-19)25(28-24(33)27-21)8-5-4-6-9-25/h12-14H,4-11H2,1-3H3,(H2,27,28,33)
• InChIKey: VUKHSAVUZCXMDL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415984) is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The canonical SMILES for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is Cc1cc(C)n(CCCN(C)C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)n1.

What is the InChIKey of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The InChIKey is VUKHSAVUZCXMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-15-12-16(2)31(29-15)11-7-10-30(3)23(32)19-14-17-13-18(26)21-20(22(17)34-19)25(28-24(33)27-21)8-5-4-6-9-25/h12-14H,4-11H2,1-3H3,(H2,27,28,33).

What are the key properties of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).