1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate

C35H38N4O5 — CID 10675002

IUPAC1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C35H38N4O5/c1-23-26-16-17-36-33(35(42)37-18-19-38(2)3)28(26)21-29-27-20-25(14-15-30(27)39(4)34(23)29)44-32(41)13-9-8-12-31(40)43-22-24-10-6-5-7-11-24/h5-7,10-11,14-17,20-21H,8-9,12-13,18-19,22H2,1-4H3,(H,37,42)
InChIKeyAERHULSJDMNIAZ-UHFFFAOYSA-N
MW594.71 g/mol
LogP5.69
Rot. Bonds12

About 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate

1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate (PubChem CID 10675002) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate
PubChem CID10675002
Molecular FormulaC35H38N4O5
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C35H38N4O5/c1-23-26-16-17-36-33(35(42)37-18-19-38(2)3)28(26)21-29-27-20-25(14-15-30(27)39(4)34(23)29)44-32(41)13-9-8-12-31(40)43-22-24-10-6-5-7-11-24/h5-7,10-11,14-17,20-21H,8-9,12-13,18-19,22H2,1-4H3,(H,37,42)
InChIKeyAERHULSJDMNIAZ-UHFFFAOYSA-N
XLogP5.69
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate?
The IUPAC name of 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate (CID 10675002) is 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)OCc4ccccc4)ccc3n(C)c12.
What is the InChIKey of 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate?
The InChIKey is AERHULSJDMNIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-23-26-16-17-36-33(35(42)37-18-19-38(2)3)28(26)21-29-27-20-25(14-15-30(27)39(4)34(23)29)44-32(41)13-9-8-12-31(40)43-22-24-10-6-5-7-11-24/h5-7,10-11,14-17,20-21H,8-9,12-13,18-19,22H2,1-4H3,(H,37,42).
What are the key properties of 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate?
1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate has a molecular weight of 594.71 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate is sourced from PubChem (CID 10675002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).