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'}

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Related Compounds

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
CID 21477013
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
CID 67720688
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
CID 21477032
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
CID 21477045
N-cyclohexyl-2,5-dimethoxy-4-methylbenzamide
CID 110763218
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
N-(1-cyclopropylpyrrolidin-3-yl)-5-hydroxy-2-nitrobenzamide
CID 102741670
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281
4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide
CID 19828536
4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 160693193
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739

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).