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

C22H30ClN5O2 — CID 137416026

IUPAC5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1(C)C
InChIInChI=1S/C22H30ClN5O2/c1-21(2)13-28(10-9-27(21)3)12-16-24-15-11-14(23)18-17(19(15)30-16)22(26-20(29)25-18)7-5-4-6-8-22/h11H,4-10,12-13H2,1-3H3,(H2,25,26,29)
InChIKeyOVBBNIXJCLXVIX-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.30
Rot. Bonds2

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

5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416026) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416026
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1(C)C
InChIInChI=1S/C22H30ClN5O2/c1-21(2)13-28(10-9-27(21)3)12-16-24-15-11-14(23)18-17(19(15)30-16)22(26-20(29)25-18)7-5-4-6-8-22/h11H,4-10,12-13H2,1-3H3,(H2,25,26,29)
InChIKeyOVBBNIXJCLXVIX-UHFFFAOYSA-N
XLogP4.30
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)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-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416026) is 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)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-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is CN1CCN(Cc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1(C)C.
What is the InChIKey of 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is OVBBNIXJCLXVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-21(2)13-28(10-9-27(21)3)12-16-24-15-11-14(23)18-17(19(15)30-16)22(26-20(29)25-18)7-5-4-6-8-22/h11H,4-10,12-13H2,1-3H3,(H2,25,26,29).
What are the key properties of 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 431.97 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).