7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide

C37H39N5O3 — CID 141366103

IUPAC7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(=O)N(C)C2CCN(C)CC2)C4)cccc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C37H39N5O3/c1-22-26(9-6-10-32(22)42-20-15-23-7-4-5-8-27(23)37(42)45)28-13-14-30(35(38)43)34-33(28)29-12-11-24(21-31(29)39-34)36(44)41(3)25-16-18-40(2)19-17-25/h4-10,13-15,20,24-25,39H,11-12,16-19,21H2,1-3H3,(H2,38,43)
InChIKeyMWHPJGSSORSUDV-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.20
Rot. Bonds5

About 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide

7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide (PubChem CID 141366103) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide.

Molecular Properties

Compound Name7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide
PubChem CID141366103
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(=O)N(C)C2CCN(C)CC2)C4)cccc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C37H39N5O3/c1-22-26(9-6-10-32(22)42-20-15-23-7-4-5-8-27(23)37(42)45)28-13-14-30(35(38)43)34-33(28)29-12-11-24(21-31(29)39-34)36(44)41(3)25-16-18-40(2)19-17-25/h4-10,13-15,20,24-25,39H,11-12,16-19,21H2,1-3H3,(H2,38,43)
InChIKeyMWHPJGSSORSUDV-UHFFFAOYSA-N
XLogP5.20
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide?
The IUPAC name of 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide (CID 141366103) is 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide.
What is the SMILES notation for 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide?
The canonical SMILES for 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(=O)N(C)C2CCN(C)CC2)C4)cccc1-n1ccc2ccccc2c1=O.
What is the InChIKey of 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide?
The InChIKey is MWHPJGSSORSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-22-26(9-6-10-32(22)42-20-15-23-7-4-5-8-27(23)37(42)45)28-13-14-30(35(38)43)34-33(28)29-12-11-24(21-31(29)39-34)36(44)41(3)25-16-18-40(2)19-17-25/h4-10,13-15,20,24-25,39H,11-12,16-19,21H2,1-3H3,(H2,38,43).
What are the key properties of 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide?
7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide has a molecular weight of 601.75 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 141366103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).