1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea

C19H22N4O4 — CID 162806800

IUPAC1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea
SMILESCC(=O)c1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C19H22N4O4/c1-11(24)12-4-6-13(7-5-12)20-19(27)21-14-8-10-23-16(14)18(26)22-9-2-3-15(22)17(23)25/h4-7,14-16H,2-3,8-10H2,1H3,(H2,20,21,27)/t14-,15-,16+/m1/s1
InChIKeyZCRHAEOTAHSKIE-OAGGEKHMSA-N
MW370.41 g/mol
LogP0.98
Rot. Bonds3

About 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea

1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea (PubChem CID 162806800) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea
PubChem CID162806800
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea
SMILESCC(=O)c1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C19H22N4O4/c1-11(24)12-4-6-13(7-5-12)20-19(27)21-14-8-10-23-16(14)18(26)22-9-2-3-15(22)17(23)25/h4-7,14-16H,2-3,8-10H2,1H3,(H2,20,21,27)/t14-,15-,16+/m1/s1
InChIKeyZCRHAEOTAHSKIE-OAGGEKHMSA-N
XLogP0.98
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea with MolForge

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Related Compounds

1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea
CID 163072482
N-(2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl)thiophene-2-carboxamide
CID 3745374
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-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
N-(2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl)furan-2-carboxamide
CID 3864679
1-(4-acetylphenyl)-3-(2-methyloxolan-3-yl)urea
CID 82736980
N-(4-acetylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 6914795
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
CID 126461446
1-(4-acetylphenyl)-3-(4-aminocyclohexyl)urea
CID 62319447
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea (CID 162806800) is 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea is CC(=O)c1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea?
The InChIKey is ZCRHAEOTAHSKIE-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11(24)12-4-6-13(7-5-12)20-19(27)21-14-8-10-23-16(14)18(26)22-9-2-3-15(22)17(23)25/h4-7,14-16H,2-3,8-10H2,1H3,(H2,20,21,27)/t14-,15-,16+/m1/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea?
1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea has a molecular weight of 370.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea is sourced from PubChem (CID 162806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).