7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H36N6O3S — CID 155921440

IUPAC7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(CC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H36N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,12-13,15,17,19,22,26,28H,1,6-11,14H2,2-4H3,(H,30,35)(H,31,36)/t17-,19?,22?,26?/m1/s1
InChIKeyPIKBBTMRAHAJOT-WOBNGOBWSA-N
MW524.69 g/mol
LogP2.67
Rot. Bonds6

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

7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921440) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921440
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(CC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C27H36N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,12-13,15,17,19,22,26,28H,1,6-11,14H2,2-4H3,(H,30,35)(H,31,36)/t17-,19?,22?,26?/m1/s1
InChIKeyPIKBBTMRAHAJOT-WOBNGOBWSA-N
XLogP2.67
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

US10562891, Example 146
CID 154826829
US10800792, Example 676
CID 155921445
US10800792, Example 677
CID 155921446
US10800792, Example 678
CID 155921447
US10800792, Example 685
CID 155921454
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

Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921440) is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(CC(C)C)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is PIKBBTMRAHAJOT-WOBNGOBWSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,12-13,15,17,19,22,26,28H,1,6-11,14H2,2-4H3,(H,30,35)(H,31,36)/t17-,19?,22?,26?/m1/s1.
What are the key properties of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).