1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea

C14H23N5O3 — CID 73134838

IUPAC1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2C(=O)N3CCNCC3C(=O)N2C1
InChIInChI=1S/C14H23N5O3/c1-8(2)16-14(22)17-9-5-10-12(20)18-4-3-15-6-11(18)13(21)19(10)7-9/h8-11,15H,3-7H2,1-2H3,(H2,16,17,22)
InChIKeyVNHAMMUABIZFQR-UHFFFAOYSA-N
MW309.37 g/mol
LogP-1.52
Rot. Bonds2

About 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea

1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea (PubChem CID 73134838) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea
PubChem CID73134838
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2C(=O)N3CCNCC3C(=O)N2C1
InChIInChI=1S/C14H23N5O3/c1-8(2)16-14(22)17-9-5-10-12(20)18-4-3-15-6-11(18)13(21)19(10)7-9/h8-11,15H,3-7H2,1-2H3,(H2,16,17,22)
InChIKeyVNHAMMUABIZFQR-UHFFFAOYSA-N
XLogP-1.52
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea (CID 73134838) is 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC1CC2C(=O)N3CCNCC3C(=O)N2C1.
What is the InChIKey of 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea?
The InChIKey is VNHAMMUABIZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-8(2)16-14(22)17-9-5-10-12(20)18-4-3-15-6-11(18)13(21)19(10)7-9/h8-11,15H,3-7H2,1-2H3,(H2,16,17,22).
What are the key properties of 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea?
1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea has a molecular weight of 309.37 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecan-5-yl)-3-propan-2-ylurea is sourced from PubChem (CID 73134838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).