6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid

C20H30ClN3O4 — CID 67750460

IUPAC6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCCC(=O)O)C[C@H]1C
InChIInChI=1S/C20H30ClN3O4/c1-13-12-24(8-5-3-4-6-19(25)26)9-7-17(13)23-20(27)14-10-15(21)16(22)11-18(14)28-2/h10-11,13,17H,3-9,12,22H2,1-2H3,(H,23,27)(H,25,26)/t13-,17+/m1/s1
InChIKeyWWSKWTJWTDCOII-DYVFJYSZSA-N
MW411.93 g/mol
LogP3.02
Rot. Bonds9

About 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid

6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid (PubChem CID 67750460) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
PubChem CID67750460
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCCC(=O)O)C[C@H]1C
InChIInChI=1S/C20H30ClN3O4/c1-13-12-24(8-5-3-4-6-19(25)26)9-7-17(13)23-20(27)14-10-15(21)16(22)11-18(14)28-2/h10-11,13,17H,3-9,12,22H2,1-2H3,(H,23,27)(H,25,26)/t13-,17+/m1/s1
InChIKeyWWSKWTJWTDCOII-DYVFJYSZSA-N
XLogP3.02
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
CID 67766868
ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
CID 18981931
8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
CID 157040521
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
CID 67527051
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid (CID 67750460) is 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCCC(=O)O)C[C@H]1C.
What is the InChIKey of 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid?
The InChIKey is WWSKWTJWTDCOII-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-13-12-24(8-5-3-4-6-19(25)26)9-7-17(13)23-20(27)14-10-15(21)16(22)11-18(14)28-2/h10-11,13,17H,3-9,12,22H2,1-2H3,(H,23,27)(H,25,26)/t13-,17+/m1/s1.
What are the key properties of 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid?
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid has a molecular weight of 411.93 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid is sourced from PubChem (CID 67750460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).