N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride

C26H41Cl2N3O2 — CID 21477032

IUPACN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
SMILESCOc1cc(NCC(C)(C)C)c(Cl)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1.Cl
InChIInChI=1S/C26H40ClN3O2.ClH/c1-26(2,3)16-28-22-14-23(32-4)20(13-21(22)27)25(31)29-19-11-12-30(15-19)24-17-7-5-8-18(24)10-6-9-17;/h13-14,17-19,24,28H,5-12,15-16H2,1-4H3,(H,29,31);1H
InChIKeyQBYXLMVDWUGADT-UHFFFAOYSA-N
MW498.54 g/mol
LogP6.00
Rot. Bonds6

About N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride (PubChem CID 21477032) has the molecular formula C26H41Cl2N3O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
PubChem CID21477032
Molecular FormulaC26H41Cl2N3O2
Molecular Weight498.54 g/mol
Exact Mass497.26
IUPAC NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
SMILESCOc1cc(NCC(C)(C)C)c(Cl)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1.Cl
InChIInChI=1S/C26H40ClN3O2.ClH/c1-26(2,3)16-28-22-14-23(32-4)20(13-21(22)27)25(31)29-19-11-12-30(15-19)24-17-7-5-8-18(24)10-6-9-17;/h13-14,17-19,24,28H,5-12,15-16H2,1-4H3,(H,29,31);1H
InChIKeyQBYXLMVDWUGADT-UHFFFAOYSA-N
XLogP6.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
CID 21477013
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
CID 67720688
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
CID 67721126
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
CID 21477045
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride?
The IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride (CID 21477032) is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride is COc1cc(NCC(C)(C)C)c(Cl)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1.Cl.
What is the InChIKey of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride?
The InChIKey is QBYXLMVDWUGADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN3O2.ClH/c1-26(2,3)16-28-22-14-23(32-4)20(13-21(22)27)25(31)29-19-11-12-30(15-19)24-17-7-5-8-18(24)10-6-9-17;/h13-14,17-19,24,28H,5-12,15-16H2,1-4H3,(H,29,31);1H.
What are the key properties of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride?
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride has a molecular weight of 498.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride is sourced from PubChem (CID 21477032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).