1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea

C20H26N4O3 — CID 56857726

IUPAC1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)cc1
InChIInChI=1S/C20H26N4O3/c1-12(2)13-5-7-14(8-6-13)21-20(27)22-15-10-17-19(26)23-9-3-4-16(23)18(25)24(17)11-15/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H2,21,22,27)/t15-,16-,17-/m0/s1
InChIKeyUMHPPHSFVNBSAR-ULQDDVLXSA-N
MW370.45 g/mol
LogP1.91
Rot. Bonds3

About 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea

1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 56857726) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID56857726
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)cc1
InChIInChI=1S/C20H26N4O3/c1-12(2)13-5-7-14(8-6-13)21-20(27)22-15-10-17-19(26)23-9-3-4-16(23)18(25)24(17)11-15/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H2,21,22,27)/t15-,16-,17-/m0/s1
InChIKeyUMHPPHSFVNBSAR-ULQDDVLXSA-N
XLogP1.91
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea with MolForge

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Related Compounds

1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56859328
1-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857090
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-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
CID 56854859
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 1460667
1-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 5158438
1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 43813907
1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea
CID 162806800

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 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) is 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3C2)cc1.
What is the InChIKey of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is UMHPPHSFVNBSAR-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12(2)13-5-7-14(8-6-13)21-20(27)22-15-10-17-19(26)23-9-3-4-16(23)18(25)24(17)11-15/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H2,21,22,27)/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 370.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 56857726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).