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

C14H22N4O3 — CID 11865737

IUPAC1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12
InChIInChI=1S/C14H22N4O3/c1-8(2)15-14(21)16-9-5-7-18-11(9)13(20)17-6-3-4-10(17)12(18)19/h8-11H,3-7H2,1-2H3,(H2,15,16,21)/t9-,10+,11-/m0/s1
InChIKeyFFYXBIWBEYRVOD-AXFHLTTASA-N
MW294.35 g/mol
LogP-0.33
Rot. Bonds2

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

1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea (PubChem CID 11865737) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea
PubChem CID11865737
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12
InChIInChI=1S/C14H22N4O3/c1-8(2)15-14(21)16-9-5-7-18-11(9)13(20)17-6-3-4-10(17)12(18)19/h8-11H,3-7H2,1-2H3,(H2,15,16,21)/t9-,10+,11-/m0/s1
InChIKeyFFYXBIWBEYRVOD-AXFHLTTASA-N
XLogP-0.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(3R)-3-[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxopyrrolidin-1-yl]acetamide
CID 10108491
1-Butyl-3-ethyl-8-hydroxy-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 4072727
For(1)-Dap(1)-Leu-Pro-NH2
CID 13312545
2-Isobutyl-8-[(2-oxoimidazolidin-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72917943
Bacillusamide A
CID 50915221
(3R,8aR)-3-(2-methylpropyl)-1,3,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,5-dione
CID 162987928
1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
CID 11865770
(3S,8aS)-3-propyl-octahydropyrrolo(1,2-a)pyrazine-1,4-dione
CID 46941921
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26762149
3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 26762754
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26762941
1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763012

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea (CID 11865737) is 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]12.
What is the InChIKey of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea?
The InChIKey is FFYXBIWBEYRVOD-AXFHLTTASA-N. The full InChI is InChI=1S/C14H22N4O3/c1-8(2)15-14(21)16-9-5-7-18-11(9)13(20)17-6-3-4-10(17)12(18)19/h8-11H,3-7H2,1-2H3,(H2,15,16,21)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea?
1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea has a molecular weight of 294.35 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 11865737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).