5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C24H27ClN4O2 — CID 137416373

IUPAC5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(CCc1ccccn1)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H27ClN4O2/c1-29(12-8-17-7-3-6-11-26-17)15-18-13-16-14-19(25)21-20(22(16)31-18)24(28-23(30)27-21)9-4-2-5-10-24/h3,6-7,11,13-14H,2,4-5,8-10,12,15H2,1H3,(H2,27,28,30)
InChIKeyMWIDRRPUGFTNSG-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.45
Rot. Bonds5

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

5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416373) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416373
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(CCc1ccccn1)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H27ClN4O2/c1-29(12-8-17-7-3-6-11-26-17)15-18-13-16-14-19(25)21-20(22(16)31-18)24(28-23(30)27-21)9-4-2-5-10-24/h3,6-7,11,13-14H,2,4-5,8-10,12,15H2,1H3,(H2,27,28,30)
InChIKeyMWIDRRPUGFTNSG-UHFFFAOYSA-N
XLogP5.45
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416373) is 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CN(CCc1ccccn1)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is MWIDRRPUGFTNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-29(12-8-17-7-3-6-11-26-17)15-18-13-16-14-19(25)21-20(22(16)31-18)24(28-23(30)27-21)9-4-2-5-10-24/h3,6-7,11,13-14H,2,4-5,8-10,12,15H2,1H3,(H2,27,28,30).
What are the key properties of 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 438.96 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).