4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide

C22H33ClN4O4 — CID 67922911

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC
InChIInChI=1S/C22H33ClN4O4/c1-30-19-13-17(24)16(23)12-15(19)22(29)25-18-7-11-26(14-20(18)31-2)8-5-6-21(28)27-9-3-4-10-27/h12-13,18,20H,3-11,14,24H2,1-2H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyCLCALZVOCGURBC-AZUAARDMSA-N
MW452.98 g/mol
LogP2.15
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide (PubChem CID 67922911) has the molecular formula C22H33ClN4O4 and a molecular weight of 452.98 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
PubChem CID67922911
Molecular FormulaC22H33ClN4O4
Molecular Weight452.98 g/mol
Exact Mass452.22
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC
InChIInChI=1S/C22H33ClN4O4/c1-30-19-13-17(24)16(23)12-15(19)22(29)25-18-7-11-26(14-20(18)31-2)8-5-6-21(28)27-9-3-4-10-27/h12-13,18,20H,3-11,14,24H2,1-2H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyCLCALZVOCGURBC-AZUAARDMSA-N
XLogP2.15
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
5-chloro-2-methoxy-N-[3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-4-(methylamino)benzamide
CID 19994868
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]ethyl pyrrolidine-1-carboxylate
CID 19994885
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593732
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
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-[(1-propanoylpiperidin-3-yl)methyl]piperidin-4-yl]benzamide
CID 68593871
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide (CID 67922911) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide?
The InChIKey is CLCALZVOCGURBC-AZUAARDMSA-N. The full InChI is InChI=1S/C22H33ClN4O4/c1-30-19-13-17(24)16(23)12-15(19)22(29)25-18-7-11-26(14-20(18)31-2)8-5-6-21(28)27-9-3-4-10-27/h12-13,18,20H,3-11,14,24H2,1-2H3,(H,25,29)/t18-,20+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide has a molecular weight of 452.98 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 67922911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).