N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate

C24H40ClN5O5 — CID 67922664

IUPACN-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)N2CCCC2)C[C@H]1OC.O
InChIInChI=1S/C24H38ClN5O4.H2O/c1-28(24(32)30-11-6-7-12-30)9-4-5-10-29-13-8-20(22(16-29)34-3)27-23(31)17-14-18(25)19(26)15-21(17)33-2;/h14-15,20,22H,4-13,16,26H2,1-3H3,(H,27,31);1H2/t20-,22+;/m0./s1
InChIKeyZYRZFXNDOHIYHO-IKGOIYPNSA-N
MW514.07 g/mol
LogP1.85
Rot. Bonds9

About N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate

N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate (PubChem CID 67922664) has the molecular formula C24H40ClN5O5 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
PubChem CID67922664
Molecular FormulaC24H40ClN5O5
Molecular Weight514.07 g/mol
Exact Mass513.27
IUPAC NameN-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)N2CCCC2)C[C@H]1OC.O
InChIInChI=1S/C24H38ClN5O4.H2O/c1-28(24(32)30-11-6-7-12-30)9-4-5-10-29-13-8-20(22(16-29)34-3)27-23(31)17-14-18(25)19(26)15-21(17)33-2;/h14-15,20,22H,4-13,16,26H2,1-3H3,(H,27,31);1H2/t20-,22+;/m0./s1
InChIKeyZYRZFXNDOHIYHO-IKGOIYPNSA-N
XLogP1.85
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
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
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-ethoxypiperidin-1-yl]ethyl]-N-methylpyrrolidine-1-carboxamide
CID 67922931
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate
CID 67922929
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
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]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate?
The IUPAC name of N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate (CID 67922664) is N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate.
What is the SMILES notation for N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate?
The canonical SMILES for N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCN(C)C(=O)N2CCCC2)C[C@H]1OC.O.
What is the InChIKey of N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate?
The InChIKey is ZYRZFXNDOHIYHO-IKGOIYPNSA-N. The full InChI is InChI=1S/C24H38ClN5O4.H2O/c1-28(24(32)30-11-6-7-12-30)9-4-5-10-29-13-8-20(22(16-29)34-3)27-23(31)17-14-18(25)19(26)15-21(17)33-2;/h14-15,20,22H,4-13,16,26H2,1-3H3,(H,27,31);1H2/t20-,22+;/m0./s1.
What are the key properties of N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate?
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate has a molecular weight of 514.07 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate is sourced from PubChem (CID 67922664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).