1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea

C25H26N6O4 — CID 151519054

IUPAC1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)CCCC2)c1ccc2nnn(C3CCC(=O)NC3=O)c(=O)c2c1
InChIInChI=1S/C25H26N6O4/c1-14(26-25(35)27-18-8-6-15-4-2-3-5-17(15)12-18)16-7-9-20-19(13-16)24(34)31(30-29-20)21-10-11-22(32)28-23(21)33/h6-9,12-14,21H,2-5,10-11H2,1H3,(H2,26,27,35)(H,28,32,33)
InChIKeyPUBXEQUSBOMAPR-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.53
Rot. Bonds4

About 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea

1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea (PubChem CID 151519054) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea
PubChem CID151519054
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)CCCC2)c1ccc2nnn(C3CCC(=O)NC3=O)c(=O)c2c1
InChIInChI=1S/C25H26N6O4/c1-14(26-25(35)27-18-8-6-15-4-2-3-5-17(15)12-18)16-7-9-20-19(13-16)24(34)31(30-29-20)21-10-11-22(32)28-23(21)33/h6-9,12-14,21H,2-5,10-11H2,1H3,(H2,26,27,35)(H,28,32,33)
InChIKeyPUBXEQUSBOMAPR-UHFFFAOYSA-N
XLogP2.53
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-(tert-butylamino)-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 162504232
1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
CID 151327500
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]urea
CID 28914051
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 29039496
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86987409
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868681
1-(4-bromophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108869222
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(4-propylphenyl)ethyl]urea
CID 29057331
CID 174168195
CID 174168195
4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide
CID 162767834
methyl 2-[4-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoylamino]phenoxy]acetate
CID 97454994
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea (CID 151519054) is 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea is CC(NC(=O)Nc1ccc2c(c1)CCCC2)c1ccc2nnn(C3CCC(=O)NC3=O)c(=O)c2c1.
What is the InChIKey of 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea?
The InChIKey is PUBXEQUSBOMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-14(26-25(35)27-18-8-6-15-4-2-3-5-17(15)12-18)16-7-9-20-19(13-16)24(34)31(30-29-20)21-10-11-22(32)28-23(21)33/h6-9,12-14,21H,2-5,10-11H2,1H3,(H2,26,27,35)(H,28,32,33).
What are the key properties of 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea?
1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea has a molecular weight of 474.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 151519054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).