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

C25H38N4O3S — CID 58815809

IUPAC1,1-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
SMILESCN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC(C3)N4S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C25H38N4O3S/c1-27(2)24(30)26-23-10-11-25(22-7-5-4-6-21(22)23)12-14-28(15-13-25)20-16-18-8-9-19(17-20)29(18)33(3,31)32/h4-7,18-20,23H,8-17H2,1-3H3,(H,26,30)/t18?,19?,20?,23-/m1/s1
InChIKeyZZKDZZKCOKJHPW-WLGUPRKESA-N
MW474.67 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 58815809) has the molecular formula C25H38N4O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID58815809
Molecular FormulaC25H38N4O3S
Molecular Weight474.67 g/mol
Exact Mass474.27
IUPAC Name1,1-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
SMILESCN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC(C3)N4S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C25H38N4O3S/c1-27(2)24(30)26-23-10-11-25(22-7-5-4-6-21(22)23)12-14-28(15-13-25)20-16-18-8-9-19(17-20)29(18)33(3,31)32/h4-7,18-20,23H,8-17H2,1-3H3,(H,26,30)/t18?,19?,20?,23-/m1/s1
InChIKeyZZKDZZKCOKJHPW-WLGUPRKESA-N
XLogP3.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N[C@@H]1CCC2(CCN(C3CC4CCC(C3)N4S(C)(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZZKDZZKCOKJHPW-WLGUPRKESA-N. The full InChI is InChI=1S/C25H38N4O3S/c1-27(2)24(30)26-23-10-11-25(22-7-5-4-6-21(22)23)12-14-28(15-13-25)20-16-18-8-9-19(17-20)29(18)33(3,31)32/h4-7,18-20,23H,8-17H2,1-3H3,(H,26,30)/t18?,19?,20?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.67 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58815809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).