N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H26N4O2 — CID 121198622

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C23H26N4O2/c1-26-14-19(13-25-26)22-16-27(15-18-5-3-4-6-21(18)22)23(28)24-12-11-17-7-9-20(29-2)10-8-17/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H,24,28)
InChIKeyHPZWRUGYTBDHKC-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.33
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 121198622) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID121198622
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C23H26N4O2/c1-26-14-19(13-25-26)22-16-27(15-18-5-3-4-6-21(18)22)23(28)24-12-11-17-7-9-20(29-2)10-8-17/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H,24,28)
InChIKeyHPZWRUGYTBDHKC-UHFFFAOYSA-N
XLogP3.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121198347
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126808465
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
[5-(6-methoxy-3-pyridinyl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 171620958
4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 171648474

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 121198622) is N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CCNC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HPZWRUGYTBDHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-26-14-19(13-25-26)22-16-27(15-18-5-3-4-6-21(18)22)23(28)24-12-11-17-7-9-20(29-2)10-8-17/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 121198622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).