3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea

C30H44N4O2 — CID 58815657

IUPAC3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC5N(C(=O)C(C)(C)C)C45C3)CC2)c2ccccc21
InChIInChI=1S/C30H44N4O2/c1-28(2,3)26(35)34-25-11-10-20-18-21(19-30(20,25)34)33-16-14-29(15-17-33)13-12-24(31-27(36)32(4)5)22-8-6-7-9-23(22)29/h6-9,20-21,24-25H,10-19H2,1-5H3,(H,31,36)/t20?,21?,24-,25?,30?,34?/m1/s1
InChIKeyQEFBNKYMDAJPFD-QHYFDPPJSA-N
MW492.71 g/mol
LogP4.69
Rot. Bonds2

About 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea

3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea (PubChem CID 58815657) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea
PubChem CID58815657
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC5N(C(=O)C(C)(C)C)C45C3)CC2)c2ccccc21
InChIInChI=1S/C30H44N4O2/c1-28(2,3)26(35)34-25-11-10-20-18-21(19-30(20,25)34)33-16-14-29(15-17-33)13-12-24(31-27(36)32(4)5)22-8-6-7-9-23(22)29/h6-9,20-21,24-25H,10-19H2,1-5H3,(H,31,36)/t20?,21?,24-,25?,30?,34?/m1/s1
InChIKeyQEFBNKYMDAJPFD-QHYFDPPJSA-N
XLogP4.69
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-[(1S)-1'-[(6S,8R)-8-tricyclo[4.3.0.01,3]nonanyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]urea
CID 58815650
3-[(1S)-1'-(3-bicyclo[3.2.1]octanyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea
CID 58815698
1,1-dimethyl-3-[(1R)-1'-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]urea
CID 58815809
methyl 4-[(1R)-1-(dimethylcarbamoylamino)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate;molecular hydrogen
CID 160602554
methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
CID 58815680
N-[(1S)-1'-(4-bicyclo[5.2.1]decanyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]cyclopropanecarboxamide
CID 58815775
N-[(1S)-1'-(3,3-dimethyl-2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 24875546
tert-butyl 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433503
2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
CID 58815700
3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
CID 59614184
N-[(1S)-1'-[4-(2-methylbutan-2-yl)cyclohexyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
CID 160599665
3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
CID 59614249

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea (CID 58815657) is 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC5N(C(=O)C(C)(C)C)C45C3)CC2)c2ccccc21.
What is the InChIKey of 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea?
The InChIKey is QEFBNKYMDAJPFD-QHYFDPPJSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-28(2,3)26(35)34-25-11-10-20-18-21(19-30(20,25)34)33-16-14-29(15-17-33)13-12-24(31-27(36)32(4)5)22-8-6-7-9-23(22)29/h6-9,20-21,24-25H,10-19H2,1-5H3,(H,31,36)/t20?,21?,24-,25?,30?,34?/m1/s1.
What are the key properties of 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea?
3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea has a molecular weight of 492.71 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1'-[2-(2,2-dimethylpropanoyl)-2-azatricyclo[4.3.0.01,3]nonan-8-yl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea is sourced from PubChem (CID 58815657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).