5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C24H33ClN4O2 — CID 137416827

IUPAC5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(C)CC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C24H33ClN4O2/c1-28(2)14-16-6-10-29(11-7-16)15-18-12-17-13-19(25)21-20(22(17)31-18)24(27-23(30)26-21)8-4-3-5-9-24/h12-13,16H,3-11,14-15H2,1-2H3,(H2,26,27,30)
InChIKeyAQGFMCPUAFYFID-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.15
Rot. Bonds4

About 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416827) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416827
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(C)CC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C24H33ClN4O2/c1-28(2)14-16-6-10-29(11-7-16)15-18-12-17-13-19(25)21-20(22(17)31-18)24(27-23(30)26-21)8-4-3-5-9-24/h12-13,16H,3-11,14-15H2,1-2H3,(H2,26,27,30)
InChIKeyAQGFMCPUAFYFID-UHFFFAOYSA-N
XLogP5.15
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416827) is 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CN(C)CC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1.
What is the InChIKey of 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is AQGFMCPUAFYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-28(2)14-16-6-10-29(11-7-16)15-18-12-17-13-19(25)21-20(22(17)31-18)24(27-23(30)26-21)8-4-3-5-9-24/h12-13,16H,3-11,14-15H2,1-2H3,(H2,26,27,30).
What are the key properties of 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 445.01 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).