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

C27H28N6O4S — CID 155921480

IUPACN-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H28N6O4S/c1-2-21(35)32-13-18(20(34)14-32)30-25(36)24-23-22-19(9-11-29-26(22)38-24)33(27(37)31-23)16-8-10-28-17(12-16)15-6-4-3-5-7-15/h2-8,10,12,18-20,22,26,29,34H,1,9,11,13-14H2,(H,30,36)(H,31,37)/t18-,19?,20+,22?,26?/m0/s1
InChIKeyPEYYPJXJDDURGR-BEXJPZTJSA-N
MW532.63 g/mol
LogP1.41
Rot. Bonds5

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

N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921480) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921480
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC NameN-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H28N6O4S/c1-2-21(35)32-13-18(20(34)14-32)30-25(36)24-23-22-19(9-11-29-26(22)38-24)33(27(37)31-23)16-8-10-28-17(12-16)15-6-4-3-5-7-15/h2-8,10,12,18-20,22,26,29,34H,1,9,11,13-14H2,(H,30,36)(H,31,37)/t18-,19?,20+,22?,26?/m0/s1
InChIKeyPEYYPJXJDDURGR-BEXJPZTJSA-N
XLogP1.41
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide with MolForge

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Related Compounds

US10800792, Example 669
CID 155921440
US10800792, Example 676
CID 155921445
US10800792, Example 677
CID 155921446
US10800792, Example 692
CID 155921459
US10800792, Example 695
CID 155921462
US10800792, Example 697
CID 155921464
US10800792, Example 698
CID 155921465
US10800792, Example 701
CID 155921467
US10800792, Example 709
CID 155921474
US10800792, Example 714
CID 155921477
US10800792, Example 720
CID 155921482
US10800792, Example 727
CID 155921486

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921480) is N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1.
What is the InChIKey of N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is PEYYPJXJDDURGR-BEXJPZTJSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-2-21(35)32-13-18(20(34)14-32)30-25(36)24-23-22-19(9-11-29-26(22)38-24)33(27(37)31-23)16-8-10-28-17(12-16)15-6-4-3-5-7-15/h2-8,10,12,18-20,22,26,29,34H,1,9,11,13-14H2,(H,30,36)(H,31,37)/t18-,19?,20+,22?,26?/m0/s1.
What are the key properties of N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).