7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C31H32N4O3 — CID 158022442

IUPAC7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(C(=O)N3CCc4c(C)cccc4C3C(=O)Cc3ccc(C(C)=O)cc3)cc2C1
InChIInChI=1S/C31H32N4O3/c1-19-4-3-5-27-26(19)13-15-35(29(27)28(37)16-21-6-8-22(9-7-21)20(2)36)30(38)24-11-10-23-12-14-34(31(32)33)18-25(23)17-24/h3-11,17,29H,12-16,18H2,1-2H3,(H3,32,33)
InChIKeyRORYIPBMXMRZAJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.00
Rot. Bonds5

About 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 158022442) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID158022442
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(C(=O)N3CCc4c(C)cccc4C3C(=O)Cc3ccc(C(C)=O)cc3)cc2C1
InChIInChI=1S/C31H32N4O3/c1-19-4-3-5-27-26(19)13-15-35(29(27)28(37)16-21-6-8-22(9-7-21)20(2)36)30(38)24-11-10-23-12-14-34(31(32)33)18-25(23)17-24/h3-11,17,29H,12-16,18H2,1-2H3,(H3,32,33)
InChIKeyRORYIPBMXMRZAJ-UHFFFAOYSA-N
XLogP4.00
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 15720676
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
CID 123967153
(2-amino-2,3-dihydro-1H-inden-5-yl)-(7-bromo-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166343234
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167850286
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 158022442) is 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(C(=O)N3CCc4c(C)cccc4C3C(=O)Cc3ccc(C(C)=O)cc3)cc2C1.
What is the InChIKey of 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is RORYIPBMXMRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-19-4-3-5-27-26(19)13-15-35(29(27)28(37)16-21-6-8-22(9-7-21)20(2)36)30(38)24-11-10-23-12-14-34(31(32)33)18-25(23)17-24/h3-11,17,29H,12-16,18H2,1-2H3,(H3,32,33).
What are the key properties of 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 508.62 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(4-acetylphenyl)acetyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 158022442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).