1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

C23H32N6O4 — CID 146067529

IUPAC1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)Cc3cccc(OC)c3)C1)C2
InChIInChI=1S/C23H32N6O4/c1-4-27(5-2)22(31)24-13-19-20-14-33-23(16-29(20)26-25-19)9-10-28(15-23)21(30)12-17-7-6-8-18(11-17)32-3/h6-8,11H,4-5,9-10,12-16H2,1-3H3,(H,24,31)
InChIKeyRFBASQYBFHKFQC-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.58
Rot. Bonds7

About 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (PubChem CID 146067529) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
PubChem CID146067529
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)Cc3cccc(OC)c3)C1)C2
InChIInChI=1S/C23H32N6O4/c1-4-27(5-2)22(31)24-13-19-20-14-33-23(16-29(20)26-25-19)9-10-28(15-23)21(30)12-17-7-6-8-18(11-17)32-3/h6-8,11H,4-5,9-10,12-16H2,1-3H3,(H,24,31)
InChIKeyRFBASQYBFHKFQC-UHFFFAOYSA-N
XLogP1.58
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea with MolForge

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Related Compounds

1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067639
N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069753
3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
CID 154578812
N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069751
3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide
CID 154582187
(5R)-7-(2-hydroxyethyl)-2-[2-(3-methoxyphenyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97115699
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 129484596
N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
CID 146067483
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510623
(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96572387
4-[2-(3-methoxyphenyl)acetyl]-N-propylpiperazine-1-carboxamide
CID 110811012

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (CID 146067529) is 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)Cc3cccc(OC)c3)C1)C2.
What is the InChIKey of 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The InChIKey is RFBASQYBFHKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-4-27(5-2)22(31)24-13-19-20-14-33-23(16-29(20)26-25-19)9-10-28(15-23)21(30)12-17-7-6-8-18(11-17)32-3/h6-8,11H,4-5,9-10,12-16H2,1-3H3,(H,24,31).
What are the key properties of 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea has a molecular weight of 456.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is sourced from PubChem (CID 146067529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).