methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate

C22H34ClN3O5 — CID 157040616

IUPACmethyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
SMILESCOC(=O)CCC(C)CCN1CC[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)[C@@H](OC)C1
InChIInChI=1S/C22H34ClN3O5/c1-14(5-6-21(27)31-4)7-9-26-10-8-18(20(13-26)30-3)25-22(28)15-11-16(23)17(24)12-19(15)29-2/h11-12,14,18,20H,5-10,13,24H2,1-4H3,(H,25,28)/t14?,18-,20+/m1/s1
InChIKeyIDBQMIGLBHRGOM-UCPOHXDKSA-N
MW455.98 g/mol
LogP2.73
Rot. Bonds10

About methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate

methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate (PubChem CID 157040616) has the molecular formula C22H34ClN3O5 and a molecular weight of 455.98 g/mol. Its IUPAC name is methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
PubChem CID157040616
Molecular FormulaC22H34ClN3O5
Molecular Weight455.98 g/mol
Exact Mass455.22
IUPAC Namemethyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
SMILESCOC(=O)CCC(C)CCN1CC[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)[C@@H](OC)C1
InChIInChI=1S/C22H34ClN3O5/c1-14(5-6-21(27)31-4)7-9-26-10-8-18(20(13-26)30-3)25-22(28)15-11-16(23)17(24)12-19(15)29-2/h11-12,14,18,20H,5-10,13,24H2,1-4H3,(H,25,28)/t14?,18-,20+/m1/s1
InChIKeyIDBQMIGLBHRGOM-UCPOHXDKSA-N
XLogP2.73
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

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-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 67922862
N-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 15078539
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
CID 19994824
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
CID 67922874
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate?
The IUPAC name of methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate (CID 157040616) is methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate.
What is the SMILES notation for methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate?
The canonical SMILES for methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate is COC(=O)CCC(C)CCN1CC[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)[C@@H](OC)C1.
What is the InChIKey of methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate?
The InChIKey is IDBQMIGLBHRGOM-UCPOHXDKSA-N. The full InChI is InChI=1S/C22H34ClN3O5/c1-14(5-6-21(27)31-4)7-9-26-10-8-18(20(13-26)30-3)25-22(28)15-11-16(23)17(24)12-19(15)29-2/h11-12,14,18,20H,5-10,13,24H2,1-4H3,(H,25,28)/t14?,18-,20+/m1/s1.
What are the key properties of methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate?
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate has a molecular weight of 455.98 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate is sourced from PubChem (CID 157040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).