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

C34H36N4O6 — CID 10841232

IUPACbenzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)OCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C34H36N4O6/c1-22-25-14-15-35-31(33(40)36-16-17-37(2)3)27(25)20-28-26-19-24(12-13-29(26)38(4)32(22)28)44-34(41)42-18-8-11-30(39)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20H,8,11,16-18,21H2,1-4H3,(H,36,40)
InChIKeyJAONFTPMMLCXAF-UHFFFAOYSA-N
MW596.68 g/mol
LogP5.52
Rot. Bonds11

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

benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate (PubChem CID 10841232) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate.

Molecular Properties

Compound Namebenzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate
PubChem CID10841232
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Namebenzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)OCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C34H36N4O6/c1-22-25-14-15-35-31(33(40)36-16-17-37(2)3)27(25)20-28-26-19-24(12-13-29(26)38(4)32(22)28)44-34(41)42-18-8-11-30(39)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20H,8,11,16-18,21H2,1-4H3,(H,36,40)
InChIKeyJAONFTPMMLCXAF-UHFFFAOYSA-N
XLogP5.52
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate?
The IUPAC name of benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate (CID 10841232) is benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate.
What is the SMILES notation for benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate?
The canonical SMILES for benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)OCCCC(=O)OCc4ccccc4)ccc3n(C)c12.
What is the InChIKey of benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate?
The InChIKey is JAONFTPMMLCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-22-25-14-15-35-31(33(40)36-16-17-37(2)3)27(25)20-28-26-19-24(12-13-29(26)38(4)32(22)28)44-34(41)42-18-8-11-30(39)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20H,8,11,16-18,21H2,1-4H3,(H,36,40).
What are the key properties of benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate?
benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate has a molecular weight of 596.68 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate is sourced from PubChem (CID 10841232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).