ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate

C28H33N5O5 — CID 10720737

IUPACethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C28H33N5O5/c1-6-37-24(34)10-12-31-28(36)38-18-7-8-23-20(15-18)22-16-21-19(17(2)26(22)33(23)5)9-11-29-25(21)27(35)30-13-14-32(3)4/h7-9,11,15-16H,6,10,12-14H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyOQEWEMZMZDVMGZ-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.52
Rot. Bonds9

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

ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate (PubChem CID 10720737) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
PubChem CID10720737
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nameethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C28H33N5O5/c1-6-37-24(34)10-12-31-28(36)38-18-7-8-23-20(15-18)22-16-21-19(17(2)26(22)33(23)5)9-11-29-25(21)27(35)30-13-14-32(3)4/h7-9,11,15-16H,6,10,12-14H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyOQEWEMZMZDVMGZ-UHFFFAOYSA-N
XLogP3.52
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate (CID 10720737) is ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate is CCOC(=O)CCNC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C.
What is the InChIKey of ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The InChIKey is OQEWEMZMZDVMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-6-37-24(34)10-12-31-28(36)38-18-7-8-23-20(15-18)22-16-21-19(17(2)26(22)33(23)5)9-11-29-25(21)27(35)30-13-14-32(3)4/h7-9,11,15-16H,6,10,12-14H2,1-5H3,(H,30,35)(H,31,36).
What are the key properties of ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate has a molecular weight of 519.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 10720737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).