5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C22H24ClN5O2 — CID 137415908

IUPAC5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCc1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1
InChIInChI=1S/C22H24ClN5O2/c1-13-5-6-14(11-25-13)10-24-12-17-26-16-9-15(23)19-18(20(16)30-17)22(28-21(29)27-19)7-3-2-4-8-22/h5-6,9,11,24H,2-4,7-8,10,12H2,1H3,(H2,27,28,29)
InChIKeyDEOSPVFPBZLHMZ-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.77
Rot. Bonds4

About 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415908) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415908
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCc1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1
InChIInChI=1S/C22H24ClN5O2/c1-13-5-6-14(11-25-13)10-24-12-17-26-16-9-15(23)19-18(20(16)30-17)22(28-21(29)27-19)7-3-2-4-8-22/h5-6,9,11,24H,2-4,7-8,10,12H2,1H3,(H2,27,28,29)
InChIKeyDEOSPVFPBZLHMZ-UHFFFAOYSA-N
XLogP4.77
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415908) is 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is Cc1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)cn1.
What is the InChIKey of 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is DEOSPVFPBZLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-13-5-6-14(11-25-13)10-24-12-17-26-16-9-15(23)19-18(20(16)30-17)22(28-21(29)27-19)7-3-2-4-8-22/h5-6,9,11,24H,2-4,7-8,10,12H2,1H3,(H2,27,28,29).
What are the key properties of 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 425.92 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(6-methyl-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).