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

C23H29ClN4O3 — CID 137416309

IUPAC5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(C)C1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-27(2)15-6-10-28(11-7-15)21(29)17-13-14-12-16(24)19-18(20(14)31-17)23(26-22(30)25-19)8-4-3-5-9-23/h12-13,15H,3-11H2,1-2H3,(H2,25,26,30)
InChIKeyXYNNNIHPWICWPJ-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.55
Rot. Bonds2

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

5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416309) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416309
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN(C)C1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-27(2)15-6-10-28(11-7-15)21(29)17-13-14-12-16(24)19-18(20(14)31-17)23(26-22(30)25-19)8-4-3-5-9-23/h12-13,15H,3-11H2,1-2H3,(H2,25,26,30)
InChIKeyXYNNNIHPWICWPJ-UHFFFAOYSA-N
XLogP4.55
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.55
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)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416309) is 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CN(C)C1CCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1.
What is the InChIKey of 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is XYNNNIHPWICWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-27(2)15-6-10-28(11-7-15)21(29)17-13-14-12-16(24)19-18(20(14)31-17)23(26-22(30)25-19)8-4-3-5-9-23/h12-13,15H,3-11H2,1-2H3,(H2,25,26,30).
What are the key properties of 5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(dimethylamino)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 444.96 g/mol, XLogP of 4.55, 2 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)piperidine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).