1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C23H26N4O5 — CID 44519833

IUPAC1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)C)cc2O3)cc2nc(C)oc12
InChIInChI=1S/C23H26N4O5/c1-13(2)27-12-19-20(25-27)17(28)11-23(32-19)5-7-26(8-6-23)22(29)15-9-16-21(18(10-15)30-4)31-14(3)24-16/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyNQCUQVJLSZXRBX-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.56
Rot. Bonds3

About 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 44519833) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID44519833
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)C)cc2O3)cc2nc(C)oc12
InChIInChI=1S/C23H26N4O5/c1-13(2)27-12-19-20(25-27)17(28)11-23(32-19)5-7-26(8-6-23)22(29)15-9-16-21(18(10-15)30-4)31-14(3)24-16/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyNQCUQVJLSZXRBX-UHFFFAOYSA-N
XLogP3.56
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
6-fluoro-1'-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 130364196
5,7-dimethoxy-1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726292
1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519831
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
2-tert-butyl-1'-(2-methylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664274
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
6-chloro-1'-(2,6-dimethoxybenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758540
5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726279

Frequently Asked Questions

What is the IUPAC name of 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 44519833) is 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)C)cc2O3)cc2nc(C)oc12.
What is the InChIKey of 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is NQCUQVJLSZXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-13(2)27-12-19-20(25-27)17(28)11-23(32-19)5-7-26(8-6-23)22(29)15-9-16-21(18(10-15)30-4)31-14(3)24-16/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 438.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 44519833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).