4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride

C20H29Cl2N3O4 — CID 67750450

IUPAC4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCCC(=O)O.Cl
InChIInChI=1S/C20H28ClN3O4.ClH/c1-28-18-11-17(22)16(21)10-15(18)20(27)23-12-8-13-4-2-5-14(9-12)24(13)7-3-6-19(25)26;/h10-14H,2-9,22H2,1H3,(H,23,27)(H,25,26);1H
InChIKeyMDMKDTSVFPLSKD-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.33
Rot. Bonds7

About 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride

4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride (PubChem CID 67750450) has the molecular formula C20H29Cl2N3O4 and a molecular weight of 446.38 g/mol. Its IUPAC name is 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
PubChem CID67750450
Molecular FormulaC20H29Cl2N3O4
Molecular Weight446.38 g/mol
Exact Mass445.15
IUPAC Name4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCCC(=O)O.Cl
InChIInChI=1S/C20H28ClN3O4.ClH/c1-28-18-11-17(22)16(21)10-15(18)20(27)23-12-8-13-4-2-5-14(9-12)24(13)7-3-6-19(25)26;/h10-14H,2-9,22H2,1H3,(H,23,27)(H,25,26);1H
InChIKeyMDMKDTSVFPLSKD-UHFFFAOYSA-N
XLogP3.33
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate
CID 18981868
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 505951
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
CID 67766868
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride (CID 67750450) is 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCCC(=O)O.Cl.
What is the InChIKey of 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride?
The InChIKey is MDMKDTSVFPLSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O4.ClH/c1-28-18-11-17(22)16(21)10-15(18)20(27)23-12-8-13-4-2-5-14(9-12)24(13)7-3-6-19(25)26;/h10-14H,2-9,22H2,1H3,(H,23,27)(H,25,26);1H.
What are the key properties of 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride?
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride has a molecular weight of 446.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 67750450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).