N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide

C22H23N3O3 — CID 9088106

IUPACN'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
SMILESCCc1ccc(C(=O)NNC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-16-8-10-18(11-9-16)22(28)24-23-21(27)14-20-19-7-5-4-6-17(19)12-13-25(20)15(2)26/h4-13,20H,3,14H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyNETMUETVBPWHPW-FQEVSTJZSA-N
MW377.44 g/mol
LogP2.97
Rot. Bonds4

About N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide

N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide (PubChem CID 9088106) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
PubChem CID9088106
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
SMILESCCc1ccc(C(=O)NNC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-16-8-10-18(11-9-16)22(28)24-23-21(27)14-20-19-7-5-4-6-17(19)12-13-25(20)15(2)26/h4-13,20H,3,14H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyNETMUETVBPWHPW-FQEVSTJZSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-2-hydroxybenzohydrazide
CID 18109177
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-3-chlorobenzohydrazide
CID 9086679
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 78818003
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9085252
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide?
The IUPAC name of N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide (CID 9088106) is N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide.
What is the SMILES notation for N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide?
The canonical SMILES for N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide is CCc1ccc(C(=O)NNC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide?
The InChIKey is NETMUETVBPWHPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-16-8-10-18(11-9-16)22(28)24-23-21(27)14-20-19-7-5-4-6-17(19)12-13-25(20)15(2)26/h4-13,20H,3,14H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1.
What are the key properties of N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide?
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide has a molecular weight of 377.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide is sourced from PubChem (CID 9088106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).