[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C34H37N3O6 — CID 66612348

IUPAC[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCOc1nccc2cc(NC(=O)C(CNC(=O)OC(C)(C)C)c3ccc(COC(=O)c4ccc(C)cc4C)cc3)ccc12
InChIInChI=1S/C34H37N3O6/c1-21-7-13-27(22(2)17-21)32(39)42-20-23-8-10-24(11-9-23)29(19-36-33(40)43-34(3,4)5)30(38)37-26-12-14-28-25(18-26)15-16-35-31(28)41-6/h7-18,29H,19-20H2,1-6H3,(H,36,40)(H,37,38)
InChIKeyOJIBNOVCRRFVPV-UHFFFAOYSA-N
MW583.69 g/mol
LogP6.46
Rot. Bonds9

About [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 66612348) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
PubChem CID66612348
Molecular FormulaC34H37N3O6
Molecular Weight583.69 g/mol
Exact Mass583.27
IUPAC Name[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCOc1nccc2cc(NC(=O)C(CNC(=O)OC(C)(C)C)c3ccc(COC(=O)c4ccc(C)cc4C)cc3)ccc12
InChIInChI=1S/C34H37N3O6/c1-21-7-13-27(22(2)17-21)32(39)42-20-23-8-10-24(11-9-23)29(19-36-33(40)43-34(3,4)5)30(38)37-26-12-14-28-25(18-26)15-16-35-31(28)41-6/h7-18,29H,19-20H2,1-6H3,(H,36,40)(H,37,38)
InChIKeyOJIBNOVCRRFVPV-UHFFFAOYSA-N
XLogP6.46
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate with MolForge

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Related Compounds

Netarsudil
CID 66599893
Netarsudil Mesylate
CID 90410375
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
CID 127027582
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
CID 127028206
Benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate
CID 10531549
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate
CID 46938262
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 49820218
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 59563696
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
CID 59563724
4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
CID 59563729

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 66612348) is [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is COc1nccc2cc(NC(=O)C(CNC(=O)OC(C)(C)C)c3ccc(COC(=O)c4ccc(C)cc4C)cc3)ccc12.
What is the InChIKey of [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The InChIKey is OJIBNOVCRRFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-21-7-13-27(22(2)17-21)32(39)42-20-23-8-10-24(11-9-23)29(19-36-33(40)43-34(3,4)5)30(38)37-26-12-14-28-25(18-26)15-16-35-31(28)41-6/h7-18,29H,19-20H2,1-6H3,(H,36,40)(H,37,38).
What are the key properties of [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
[4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 583.69 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(1-methoxyisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 66612348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).