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N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C30H36N6O4S — CID 155922805

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(C)Oc1ccc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C(=O)/C(C#N)=C/C5CC5)C4)SC4NCCC2C34)cc1
InChIInChI=1S/C30H36N6O4S/c1-17(2)40-22-9-7-21(8-10-22)36-23-11-12-32-28-24(23)25(34-30(36)39)26(41-28)27(37)33-20-4-3-13-35(16-20)29(38)19(15-31)14-18-5-6-18/h7-10,14,17-18,20,23-24,28,32H,3-6,11-13,16H2,1-2H3,(H,33,37)(H,34,39)/b19-14+/t20-,23?,24?,28?/m1/s1
InChIKeyPIMMUFGGROLZJJ-ULQIABHWSA-N
MW576.72 g/mol
LogP3.23
Rot. Bonds7

About N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922805) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922805
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC NameN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(C)Oc1ccc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C(=O)/C(C#N)=C/C5CC5)C4)SC4NCCC2C34)cc1
InChIInChI=1S/C30H36N6O4S/c1-17(2)40-22-9-7-21(8-10-22)36-23-11-12-32-28-24(23)25(34-30(36)39)26(41-28)27(37)33-20-4-3-13-35(16-20)29(38)19(15-31)14-18-5-6-18/h7-10,14,17-18,20,23-24,28,32H,3-6,11-13,16H2,1-2H3,(H,33,37)(H,34,39)/b19-14+/t20-,23?,24?,28?/m1/s1
InChIKeyPIMMUFGGROLZJJ-ULQIABHWSA-N
XLogP3.23
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922805) is N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CC(C)Oc1ccc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C(=O)/C(C#N)=C/C5CC5)C4)SC4NCCC2C34)cc1.
What is the InChIKey of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is PIMMUFGGROLZJJ-ULQIABHWSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-17(2)40-22-9-7-21(8-10-22)36-23-11-12-32-28-24(23)25(34-30(36)39)26(41-28)27(37)33-20-4-3-13-35(16-20)29(38)19(15-31)14-18-5-6-18/h7-10,14,17-18,20,23-24,28,32H,3-6,11-13,16H2,1-2H3,(H,33,37)(H,34,39)/b19-14+/t20-,23?,24?,28?/m1/s1.
What are the key properties of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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