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

C21H24ClN5O2 — CID 137416228

IUPAC5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCn1nccc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H24ClN5O2/c1-27-14(5-8-24-27)11-23-12-15-9-13-10-16(22)18-17(19(13)29-15)21(26-20(28)25-18)6-3-2-4-7-21/h5,8-10,23H,2-4,6-7,11-12H2,1H3,(H2,25,26,28)
InChIKeyQLNNAWNMAYBDSX-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.40
Rot. Bonds4

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

5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416228) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416228
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCn1nccc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H24ClN5O2/c1-27-14(5-8-24-27)11-23-12-15-9-13-10-16(22)18-17(19(13)29-15)21(26-20(28)25-18)6-3-2-4-7-21/h5,8-10,23H,2-4,6-7,11-12H2,1H3,(H2,25,26,28)
InChIKeyQLNNAWNMAYBDSX-UHFFFAOYSA-N
XLogP4.40
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416228) is 5-chloro-2-[[(2-methylpyrazol-3-yl)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-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is Cn1nccc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is QLNNAWNMAYBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-27-14(5-8-24-27)11-23-12-15-9-13-10-16(22)18-17(19(13)29-15)21(26-20(28)25-18)6-3-2-4-7-21/h5,8-10,23H,2-4,6-7,11-12H2,1H3,(H2,25,26,28).
What are the key properties of 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 413.91 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).