4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide

C30H31N3O3 — CID 68721537

IUPAC4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide
SMILESCNCCOc1ccc(Cn2ccc3cc(-c4cc(C(N)=O)ccc4CC4CC4)ccc3c2=O)cc1
InChIInChI=1S/C30H31N3O3/c1-32-13-15-36-26-9-4-21(5-10-26)19-33-14-12-24-17-23(8-11-27(24)30(33)35)28-18-25(29(31)34)7-6-22(28)16-20-2-3-20/h4-12,14,17-18,20,32H,2-3,13,15-16,19H2,1H3,(H2,31,34)
InChIKeyJSUQDBIAPZXOHK-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.37
Rot. Bonds10

About 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide

4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide (PubChem CID 68721537) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide
PubChem CID68721537
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide
SMILESCNCCOc1ccc(Cn2ccc3cc(-c4cc(C(N)=O)ccc4CC4CC4)ccc3c2=O)cc1
InChIInChI=1S/C30H31N3O3/c1-32-13-15-36-26-9-4-21(5-10-26)19-33-14-12-24-17-23(8-11-27(24)30(33)35)28-18-25(29(31)34)7-6-22(28)16-20-2-3-20/h4-12,14,17-18,20,32H,2-3,13,15-16,19H2,1H3,(H2,31,34)
InChIKeyJSUQDBIAPZXOHK-UHFFFAOYSA-N
XLogP4.37
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 710674
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CID 2222949
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CID 2244662
CID 11473559
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CID 1580663
CID 1580663
CID 2881073
CID 2881073
CID 4766911
CID 4766911
CID 10251123
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CID 16222264
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CID 22175713
CID 22175713

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide (CID 68721537) is 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide is CNCCOc1ccc(Cn2ccc3cc(-c4cc(C(N)=O)ccc4CC4CC4)ccc3c2=O)cc1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide?
The InChIKey is JSUQDBIAPZXOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-32-13-15-36-26-9-4-21(5-10-26)19-33-14-12-24-17-23(8-11-27(24)30(33)35)28-18-25(29(31)34)7-6-22(28)16-20-2-3-20/h4-12,14,17-18,20,32H,2-3,13,15-16,19H2,1H3,(H2,31,34).
What are the key properties of 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide?
4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide is sourced from PubChem (CID 68721537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).