1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea

C19H24N4O3 — CID 163072482

IUPAC1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)20-19(26)21-14-9-11-23-16(14)18(25)22-10-3-2-4-15(22)17(23)24/h5-8,14-16H,2-4,9-11H2,1H3,(H2,20,21,26)/t14-,15-,16+/m1/s1
InChIKeyHJTGFCZNMCLGGH-OAGGEKHMSA-N
MW356.43 g/mol
LogP1.48
Rot. Bonds2

About 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea

1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea (PubChem CID 163072482) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea
PubChem CID163072482
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)20-19(26)21-14-9-11-23-16(14)18(25)22-10-3-2-4-15(22)17(23)24/h5-8,14-16H,2-4,9-11H2,1H3,(H2,20,21,26)/t14-,15-,16+/m1/s1
InChIKeyHJTGFCZNMCLGGH-OAGGEKHMSA-N
XLogP1.48
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea (CID 163072482) is 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCCN4C(=O)[C@H]23)cc1.
What is the InChIKey of 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea?
The InChIKey is HJTGFCZNMCLGGH-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)20-19(26)21-14-9-11-23-16(14)18(25)22-10-3-2-4-15(22)17(23)24/h5-8,14-16H,2-4,9-11H2,1H3,(H2,20,21,26)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea?
1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 356.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 163072482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).