5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C21H26ClN5O4 — CID 137416107

IUPAC5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(C)C(=O)CCN(C)C(=O)c1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H26ClN5O4/c1-26(2)14(28)7-10-27(3)19(29)18-23-13-11-12(22)16-15(17(13)31-18)21(25-20(30)24-16)8-5-4-6-9-21/h11H,4-10H2,1-3H3,(H2,24,25,30)
InChIKeyOSKKPJMZPWWJIA-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.33
Rot. Bonds4

About 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416107) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416107
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(C)C(=O)CCN(C)C(=O)c1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H26ClN5O4/c1-26(2)14(28)7-10-27(3)19(29)18-23-13-11-12(22)16-15(17(13)31-18)21(25-20(30)24-16)8-5-4-6-9-21/h11H,4-10H2,1-3H3,(H2,24,25,30)
InChIKeyOSKKPJMZPWWJIA-UHFFFAOYSA-N
XLogP3.33
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416107) is 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(C)C(=O)CCN(C)C(=O)c1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is OSKKPJMZPWWJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-26(2)14(28)7-10-27(3)19(29)18-23-13-11-12(22)16-15(17(13)31-18)21(25-20(30)24-16)8-5-4-6-9-21/h11H,4-10H2,1-3H3,(H2,24,25,30).
What are the key properties of 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).