(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride

C23H34ClN3O3 — CID 120986529

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)ccc1C.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-15-6-7-18(14-20(15)29-2)22(27)25-8-10-26(11-9-25)23(28)19-12-16-4-3-5-17(13-19)21(16)24;/h6-7,14,16-17,19,21H,3-5,8-13,24H2,1-2H3;1H
InChIKeyVMMFKZQOTIFZEY-UHFFFAOYSA-N
MW436.00 g/mol
LogP2.86
Rot. Bonds3

About (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride

(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120986529) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120986529
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)ccc1C.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-15-6-7-18(14-20(15)29-2)22(27)25-8-10-26(11-9-25)23(28)19-12-16-4-3-5-17(13-19)21(16)24;/h6-7,14,16-17,19,21H,3-5,8-13,24H2,1-2H3;1H
InChIKeyVMMFKZQOTIFZEY-UHFFFAOYSA-N
XLogP2.86
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone
CID 120985092
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 120986770
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;hydrochloride
CID 119736799
(3-aminocyclohexyl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727471
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 120986529) is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride is COc1cc(C(=O)N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)ccc1C.Cl.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is VMMFKZQOTIFZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.ClH/c1-15-6-7-18(14-20(15)29-2)22(27)25-8-10-26(11-9-25)23(28)19-12-16-4-3-5-17(13-19)21(16)24;/h6-7,14,16-17,19,21H,3-5,8-13,24H2,1-2H3;1H.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride?
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120986529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).