9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C21H28ClN3O3 — CID 120989748

IUPAC9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)C2CC3CCCC(C2)C3N)ccc1N1C(=O)CCC1=O.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-12-9-16(5-6-17(12)24-18(25)7-8-19(24)26)23-21(27)15-10-13-3-2-4-14(11-15)20(13)22;/h5-6,9,13-15,20H,2-4,7-8,10-11,22H2,1H3,(H,23,27);1H
InChIKeyMZJABLWNMDAAGB-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.16
Rot. Bonds3

About 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120989748) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120989748
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)C2CC3CCCC(C2)C3N)ccc1N1C(=O)CCC1=O.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-12-9-16(5-6-17(12)24-18(25)7-8-19(24)26)23-21(27)15-10-13-3-2-4-14(11-15)20(13)22;/h5-6,9,13-15,20H,2-4,7-8,10-11,22H2,1H3,(H,23,27);1H
InChIKeyMZJABLWNMDAAGB-UHFFFAOYSA-N
XLogP3.16
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 120994058
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CID 120984649
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-9-aminobicyclo[3.3.1]nonane-3-carboxamide
CID 120988225
9-amino-N-[4-(2-oxopyrrolidin-1-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984328
9-amino-N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989651
9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991865
9-amino-N-[3-(2-methylpropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985581
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7687364
9-amino-N-(3-bromo-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120989691
9-amino-N-(3-fluoro-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986338
9-amino-N-(2,4-dimethylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120983348
9-amino-N-[3-(butanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986622

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120989748) is 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cc1cc(NC(=O)C2CC3CCCC(C2)C3N)ccc1N1C(=O)CCC1=O.Cl.
What is the InChIKey of 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is MZJABLWNMDAAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-12-9-16(5-6-17(12)24-18(25)7-8-19(24)26)23-21(27)15-10-13-3-2-4-14(11-15)20(13)22;/h5-6,9,13-15,20H,2-4,7-8,10-11,22H2,1H3,(H,23,27);1H.
What are the key properties of 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120989748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).