7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

About 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922646) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922646
Molecular Formula	C23H24ClN5O5S
Molecular Weight	518.00 g/mol
Exact Mass	517.12
IUPAC Name	7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(Cl)ccc5c4OCO5)C4CCNC(S2)C34)C1
InChI	InChI=1S/C23H24ClN5O5S/c1-2-15(30)28-8-6-11(9-28)26-21(31)20-17-16-13(5-7-25-22(16)35-20)29(23(32)27-17)18-12(24)3-4-14-19(18)34-10-33-14/h2-4,11,13,16,22,25H,1,5-10H2,(H,26,31)(H,27,32)/t11-,13?,16?,22?/m1/s1
InChIKey	LBAKHDTYKUQNMG-JJYQMSCCSA-N
XLogP	1.76
TPSA	112.24 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922646) is 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(Cl)ccc5c4OCO5)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is LBAKHDTYKUQNMG-JJYQMSCCSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c1-2-15(30)28-8-6-11(9-28)26-21(31)20-17-16-13(5-7-25-22(16)35-20)29(23(32)27-17)18-12(24)3-4-14-19(18)34-10-33-14/h2-4,11,13,16,22,25H,1,5-10H2,(H,26,31)(H,27,32)/t11-,13?,16?,22?/m1/s1.

What are the key properties of 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-1,3-benzodioxol-4-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).