1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea

C19H24N4O3 — CID 126461446

IUPAC1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)c1
InChIInChI=1S/C19H24N4O3/c1-2-12-5-3-6-13(9-12)20-19(26)21-14-10-16-18(25)22-8-4-7-15(22)17(24)23(16)11-14/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3,(H2,20,21,26)/t14-,15-,16-/m0/s1
InChIKeyQBJUNZQRHBTCMC-JYJNAYRXSA-N
MW356.43 g/mol
LogP1.34
Rot. Bonds3

About 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea

1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea (PubChem CID 126461446) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
PubChem CID126461446
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)c1
InChIInChI=1S/C19H24N4O3/c1-2-12-5-3-6-13(9-12)20-19(26)21-14-10-16-18(25)22-8-4-7-15(22)17(24)23(16)11-14/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3,(H2,20,21,26)/t14-,15-,16-/m0/s1
InChIKeyQBJUNZQRHBTCMC-JYJNAYRXSA-N
XLogP1.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857726
1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
CID 56854859
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
1-(3-ethylphenyl)-3-piperidin-4-ylurea
CID 91143160
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(3-ethylphenyl)urea
CID 92713540
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
N-(3-ethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642263
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
CID 56852237
N-(3-ethylphenyl)-2-(3-formylpiperidin-1-yl)acetamide
CID 62656016

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea?
The IUPAC name of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea (CID 126461446) is 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)c1.
What is the InChIKey of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea?
The InChIKey is QBJUNZQRHBTCMC-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-2-12-5-3-6-13(9-12)20-19(26)21-14-10-16-18(25)22-8-4-7-15(22)17(24)23(16)11-14/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3,(H2,20,21,26)/t14-,15-,16-/m0/s1.
What are the key properties of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea?
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea has a molecular weight of 356.43 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 126461446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).