(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide

C23H31N5O4 — CID 124999176

IUPAC(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCN2C)cc1C
InChIInChI=1S/C23H31N5O4/c1-16-13-18(6-7-20(16)32-4)9-10-24-23(31)19-14-27(12-11-26(19)3)22(30)15-28-21(29)8-5-17(2)25-28/h5-8,13,19H,9-12,14-15H2,1-4H3,(H,24,31)/t19-/m0/s1
InChIKeyRNCUVAQQDSUNFH-IBGZPJMESA-N
MW441.53 g/mol
LogP0.37
Rot. Bonds7

About (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide

(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide (PubChem CID 124999176) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide
PubChem CID124999176
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCN2C)cc1C
InChIInChI=1S/C23H31N5O4/c1-16-13-18(6-7-20(16)32-4)9-10-24-23(31)19-14-27(12-11-26(19)3)22(30)15-28-21(29)8-5-17(2)25-28/h5-8,13,19H,9-12,14-15H2,1-4H3,(H,24,31)/t19-/m0/s1
InChIKeyRNCUVAQQDSUNFH-IBGZPJMESA-N
XLogP0.37
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 124968588
N-[2-(4-chlorophenyl)ethyl]-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110246471
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 51053620
1-amino-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189923
N-[2-(4-methoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110787404
N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163503
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
5-chloro-2-methoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058895
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide (CID 124999176) is (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCN2C)cc1C.
What is the InChIKey of (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide?
The InChIKey is RNCUVAQQDSUNFH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N5O4/c1-16-13-18(6-7-20(16)32-4)9-10-24-23(31)19-14-27(12-11-26(19)3)22(30)15-28-21(29)8-5-17(2)25-28/h5-8,13,19H,9-12,14-15H2,1-4H3,(H,24,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide?
(2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-1-methyl-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperazine-2-carboxamide is sourced from PubChem (CID 124999176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).