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

C33H35N5O5 — CID 10507481

IUPACbenzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C33H35N5O5/c1-21-24-12-14-34-30(32(40)35-16-17-37(2)3)26(24)19-27-25-18-23(10-11-28(25)38(4)31(21)27)43-33(41)36-15-13-29(39)42-20-22-8-6-5-7-9-22/h5-12,14,18-19H,13,15-17,20H2,1-4H3,(H,35,40)(H,36,41)
InChIKeyXFJMNDGLXLLIJF-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.70
Rot. Bonds10

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

benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate (PubChem CID 10507481) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
PubChem CID10507481
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Namebenzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C33H35N5O5/c1-21-24-12-14-34-30(32(40)35-16-17-37(2)3)26(24)19-27-25-18-23(10-11-28(25)38(4)31(21)27)43-33(41)36-15-13-29(39)42-20-22-8-6-5-7-9-22/h5-12,14,18-19H,13,15-17,20H2,1-4H3,(H,35,40)(H,36,41)
InChIKeyXFJMNDGLXLLIJF-UHFFFAOYSA-N
XLogP4.70
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate (CID 10507481) is benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCC(=O)OCc4ccccc4)ccc3n(C)c12.
What is the InChIKey of benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
The InChIKey is XFJMNDGLXLLIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-21-24-12-14-34-30(32(40)35-16-17-37(2)3)26(24)19-27-25-18-23(10-11-28(25)38(4)31(21)27)43-33(41)36-15-13-29(39)42-20-22-8-6-5-7-9-22/h5-12,14,18-19H,13,15-17,20H2,1-4H3,(H,35,40)(H,36,41).
What are the key properties of benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate?
benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate has a molecular weight of 581.67 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 10507481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).