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

C25H32N6O3S — CID 156600677

IUPAC6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(C(C)C)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H32N6O3S/c1-4-19(32)28-15-6-5-7-16(15)29-23(33)22-21-20-18(9-11-27-24(20)35-22)31(25(34)30-21)14-8-10-26-17(12-14)13(2)3/h4,8,10,12-13,15-16,18,20,24,27H,1,5-7,9,11H2,2-3H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16+,18?,20?,24?/m0/s1
InChIKeyBSYMRHUSXWDVHM-IJDALRHUSA-N
MW496.64 g/mol
LogP2.34
Rot. Bonds6

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

6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600677) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600677
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(C(C)C)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H32N6O3S/c1-4-19(32)28-15-6-5-7-16(15)29-23(33)22-21-20-18(9-11-27-24(20)35-22)31(25(34)30-21)14-8-10-26-17(12-14)13(2)3/h4,8,10,12-13,15-16,18,20,24,27H,1,5-7,9,11H2,2-3H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16+,18?,20?,24?/m0/s1
InChIKeyBSYMRHUSXWDVHM-IJDALRHUSA-N
XLogP2.34
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600796
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600742
7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600670
7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600659
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600648
7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600907
7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921407
N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(5-phenyl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600747
6-oxo-7-(4-propan-2-yloxyphenyl)-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 155922806
N-[(3R)-1-[2-(methylamino)acetyl]piperidin-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 155921477
7-(4-fluorophenyl)-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 155922689
N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600889

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600677) is 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(C(C)C)c3)C3CCNC(S1)C23.
What is the InChIKey of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is BSYMRHUSXWDVHM-IJDALRHUSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-4-19(32)28-15-6-5-7-16(15)29-23(33)22-21-20-18(9-11-27-24(20)35-22)31(25(34)30-21)14-8-10-26-17(12-14)13(2)3/h4,8,10,12-13,15-16,18,20,24,27H,1,5-7,9,11H2,2-3H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16+,18?,20?,24?/m0/s1.
What are the key properties of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).