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

C17H26N4O3 — CID 40592440

IUPAC1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H26N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h11-14H,1-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyZVWRJKWQMISJJW-MJBXVCDLSA-N
MW334.42 g/mol
LogP0.59
Rot. Bonds2

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

1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea (PubChem CID 40592440) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
PubChem CID40592440
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H26N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h11-14H,1-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyZVWRJKWQMISJJW-MJBXVCDLSA-N
XLogP0.59
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea (CID 40592440) is 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea is O=C(NC1CCCCC1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1.
What is the InChIKey of 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The InChIKey is ZVWRJKWQMISJJW-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H26N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h11-14H,1-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea has a molecular weight of 334.42 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea is sourced from PubChem (CID 40592440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).