7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid

C29H34N4O5 — CID 10744482

IUPAC7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C29H34N4O5/c1-18-20-12-13-30-27(29(37)31-14-15-32(2)3)22(20)17-23-21-16-19(10-11-24(21)33(4)28(18)23)38-26(36)9-7-5-6-8-25(34)35/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,31,37)(H,34,35)
InChIKeyOQJDBJSHLDZQMW-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.42
Rot. Bonds11

About 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid

7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid (PubChem CID 10744482) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid
PubChem CID10744482
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C29H34N4O5/c1-18-20-12-13-30-27(29(37)31-14-15-32(2)3)22(20)17-23-21-16-19(10-11-24(21)33(4)28(18)23)38-26(36)9-7-5-6-8-25(34)35/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,31,37)(H,34,35)
InChIKeyOQJDBJSHLDZQMW-UHFFFAOYSA-N
XLogP4.42
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid (CID 10744482) is 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCC(=O)O)ccc3n(C)c12.
What is the InChIKey of 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid?
The InChIKey is OQJDBJSHLDZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18-20-12-13-30-27(29(37)31-14-15-32(2)3)22(20)17-23-21-16-19(10-11-24(21)33(4)28(18)23)38-26(36)9-7-5-6-8-25(34)35/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,31,37)(H,34,35).
What are the key properties of 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid?
7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 10744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).