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

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

N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922903) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922903
Molecular Formula	C29H31N5O5S
Molecular Weight	561.66 g/mol
Exact Mass	561.20
IUPAC Name	N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1C[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)[C@@H](OC)C1
InChI	InChI=1S/C29H31N5O5S/c1-3-23(35)33-15-20(22(16-33)38-2)31-27(36)26-25-24-21(13-14-30-28(24)40-26)34(29(37)32-25)17-9-11-19(12-10-17)39-18-7-5-4-6-8-18/h3-12,20-22,24,28,30H,1,13-16H2,2H3,(H,31,36)(H,32,37)/t20-,21?,22-,24?,28?/m0/s1
InChIKey	QPRWVADWLMFRFK-POOHFMOFSA-N
XLogP	2.80
TPSA	112.24 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	2.80
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 N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922903) is N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

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

The canonical SMILES for N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1C[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)[C@@H](OC)C1.

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

The InChIKey is QPRWVADWLMFRFK-POOHFMOFSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-3-23(35)33-15-20(22(16-33)38-2)31-27(36)26-25-24-21(13-14-30-28(24)40-26)34(29(37)32-25)17-9-11-19(12-10-17)39-18-7-5-4-6-8-18/h3-12,20-22,24,28,30H,1,13-16H2,2H3,(H,31,36)(H,32,37)/t20-,21?,22-,24?,28?/m0/s1.

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

N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).