N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide

C22H31N3O4 — CID 67721126

IUPACN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
SMILESCOc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H31N3O4/c1-14-11-20(29-2)18(12-19(14)25(27)28)22(26)23-17-9-10-24(13-17)21-15-5-3-6-16(21)8-4-7-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,23,26)/t15?,16?,17-,21?/m0/s1
InChIKeyUVLSDTGPMIXSIZ-RVRRWIJOSA-N
MW401.51 g/mol
LogP3.68
Rot. Bonds5

About N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide

N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide (PubChem CID 67721126) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
PubChem CID67721126
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
SMILESCOc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H31N3O4/c1-14-11-20(29-2)18(12-19(14)25(27)28)22(26)23-17-9-10-24(13-17)21-15-5-3-6-16(21)8-4-7-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,23,26)/t15?,16?,17-,21?/m0/s1
InChIKeyUVLSDTGPMIXSIZ-RVRRWIJOSA-N
XLogP3.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide (CID 67721126) is N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide is COc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1.
What is the InChIKey of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide?
The InChIKey is UVLSDTGPMIXSIZ-RVRRWIJOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14-11-20(29-2)18(12-19(14)25(27)28)22(26)23-17-9-10-24(13-17)21-15-5-3-6-16(21)8-4-7-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,23,26)/t15?,16?,17-,21?/m0/s1.
What are the key properties of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide?
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide has a molecular weight of 401.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 67721126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).