7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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

C26H34N6O3S — CID 155921503

IUPAC7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(CC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H34N6O3S/c1-5-20(33)31-9-7-16(13-31)29-24(34)23-22-21-18(6-8-27-25(21)36-23)32(26(35)30-22)19-12-28-17(10-14(2)3)11-15(19)4/h5,11-12,14,16,18,21,25,27H,1,6-10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-,18?,21?,25?/m1/s1
InChIKeyCFMFJLIRRZPODO-MIOXTJDRSA-N
MW510.66 g/mol
LogP2.28
Rot. Bonds6

About 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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 155921503) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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 Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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 CID155921503
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(CC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H34N6O3S/c1-5-20(33)31-9-7-16(13-31)29-24(34)23-22-21-18(6-8-27-25(21)36-23)32(26(35)30-22)19-12-28-17(10-14(2)3)11-15(19)4/h5,11-12,14,16,18,21,25,27H,1,6-10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-,18?,21?,25?/m1/s1
InChIKeyCFMFJLIRRZPODO-MIOXTJDRSA-N
XLogP2.28
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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 155921503) is 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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(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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is CFMFJLIRRZPODO-MIOXTJDRSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-5-20(33)31-9-7-16(13-31)29-24(34)23-22-21-18(6-8-27-25(21)36-23)32(26(35)30-22)19-12-28-17(10-14(2)3)11-15(19)4/h5,11-12,14,16,18,21,25,27H,1,6-10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-,18?,21?,25?/m1/s1.
What are the key properties of 7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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 510.66 g/mol, XLogP of 2.28, 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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).