[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea

C16H27N3O2 — CID 95164398

IUPAC[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea
SMILESNC(=O)NCCCCC(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C16H27N3O2/c17-16(21)18-4-2-1-3-15(20)19-10-13-6-11-5-12(7-13)9-14(19)8-11/h11-14H,1-10H2,(H3,17,18,21)/t11-,12+,13?,14?
InChIKeyNBXLDJUHGPHDQD-VTXSZYRJSA-N
MW293.41 g/mol
LogP1.86
Rot. Bonds5

About [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea

[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea (PubChem CID 95164398) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea.

Molecular Properties

Compound Name[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea
PubChem CID95164398
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea
SMILESNC(=O)NCCCCC(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C16H27N3O2/c17-16(21)18-4-2-1-3-15(20)19-10-13-6-11-5-12(7-13)9-14(19)8-11/h11-14H,1-10H2,(H3,17,18,21)/t11-,12+,13?,14?
InChIKeyNBXLDJUHGPHDQD-VTXSZYRJSA-N
XLogP1.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one
CID 119747090
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-oxopropyl]urea
CID 136578618
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 95164397
(1R,8S)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 95164708
5-(carbamoylamino)pentanamide;hydrochloride
CID 175794567
1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one
CID 107909874
3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride
CID 120609700
N-[6-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-6-oxohexyl]acetamide
CID 94053945
[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
CID 124567149
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
6-(carbamoylamino)-N-(cyclohexylmethyl)hexanamide
CID 39969417

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea?
The IUPAC name of [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea (CID 95164398) is [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea.
What is the SMILES notation for [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea?
The canonical SMILES for [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea is NC(=O)NCCCCC(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea?
The InChIKey is NBXLDJUHGPHDQD-VTXSZYRJSA-N. The full InChI is InChI=1S/C16H27N3O2/c17-16(21)18-4-2-1-3-15(20)19-10-13-6-11-5-12(7-13)9-14(19)8-11/h11-14H,1-10H2,(H3,17,18,21)/t11-,12+,13?,14?.
What are the key properties of [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea?
[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea has a molecular weight of 293.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea is sourced from PubChem (CID 95164398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).