(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C33H26N2O4 — CID 23774021

IUPAC(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(-c2c(C(=O)OC(C)C(=O)n3c4ccccc4c4ccccc43)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C33H26N2O4/c1-20-16-18-22(19-17-20)29-25-12-4-5-13-26(25)32(37)34(3)30(29)33(38)39-21(2)31(36)35-27-14-8-6-10-23(27)24-11-7-9-15-28(24)35/h4-19,21H,1-3H3
InChIKeyBJCRNVQTMBWCSB-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.51
Rot. Bonds4

About (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 23774021) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID23774021
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(-c2c(C(=O)OC(C)C(=O)n3c4ccccc4c4ccccc43)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C33H26N2O4/c1-20-16-18-22(19-17-20)29-25-12-4-5-13-26(25)32(37)34(3)30(29)33(38)39-21(2)31(36)35-27-14-8-6-10-23(27)24-11-7-9-15-28(24)35/h4-19,21H,1-3H3
InChIKeyBJCRNVQTMBWCSB-UHFFFAOYSA-N
XLogP6.51
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 23774021) is (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is Cc1ccc(-c2c(C(=O)OC(C)C(=O)n3c4ccccc4c4ccccc43)n(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is BJCRNVQTMBWCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-20-16-18-22(19-17-20)29-25-12-4-5-13-26(25)32(37)34(3)30(29)33(38)39-21(2)31(36)35-27-14-8-6-10-23(27)24-11-7-9-15-28(24)35/h4-19,21H,1-3H3.
What are the key properties of (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23774021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).