5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C24H30ClN5O2 — CID 137416357

About 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416357) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• PubChem CID: 137416357
• Molecular Formula: C24H30ClN5O2
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.21
• IUPAC Name: 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• SMILES: Cc1n[nH]c(C)c1CCN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
• InChI: InChI=1S/C24H30ClN5O2/c1-14-18(15(2)29-28-14)7-10-30(3)13-17-11-16-12-19(25)21-20(22(16)32-17)24(27-23(31)26-21)8-5-4-6-9-24/h11-12H,4-10,13H2,1-3H3,(H,28,29)(H2,26,27,31)
• InChIKey: STNDXBXUTCSUOG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The IUPAC name of 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416357) is 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

What is the SMILES notation for 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The canonical SMILES for 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is Cc1n[nH]c(C)c1CCN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.

What is the InChIKey of 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The InChIKey is STNDXBXUTCSUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-14-18(15(2)29-28-14)7-10-30(3)13-17-11-16-12-19(25)21-20(22(16)32-17)24(27-23(31)26-21)8-5-4-6-9-24/h11-12H,4-10,13H2,1-3H3,(H,28,29)(H2,26,27,31).

What are the key properties of 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 455.99 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).