1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C26H28N2O4 — CID 108735022

IUPAC1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)noc2c1
InChIInChI=1S/C26H28N2O4/c1-15-9-18(4)25-20(27-32-23(25)10-15)13-24(30)28-7-5-26(6-8-28)14-21(29)19-11-16(2)17(3)12-22(19)31-26/h9-12H,5-8,13-14H2,1-4H3
InChIKeyNMLIAYVRKUOXAX-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.63
Rot. Bonds2

About 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735022) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735022
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)noc2c1
InChIInChI=1S/C26H28N2O4/c1-15-9-18(4)25-20(27-32-23(25)10-15)13-24(30)28-7-5-26(6-8-28)14-21(29)19-11-16(2)17(3)12-22(19)31-26/h9-12H,5-8,13-14H2,1-4H3
InChIKeyNMLIAYVRKUOXAX-UHFFFAOYSA-N
XLogP4.63
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739934
6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735570
6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735309
6-methyl-1'-[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734575
1'-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734966
1'-[2-(2-methoxyethoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734952
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735312
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108758208
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
6,7-dimethyl-1'-(pyrazine-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735032

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735022) is 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)noc2c1.
What is the InChIKey of 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NMLIAYVRKUOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15-9-18(4)25-20(27-32-23(25)10-15)13-24(30)28-7-5-26(6-8-28)14-21(29)19-11-16(2)17(3)12-22(19)31-26/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 432.52 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).