7-(5-benzyl-2-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

C28H30N6O3S — CID 155921465

IUPAC7-(5-benzyl-2-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(c4ccc(Cc5ccccc5)cn4)C4CCNC(S2)C34)C1
InChIInChI=1S/C28H30N6O3S/c1-2-22(35)33-13-11-19(16-33)31-26(36)25-24-23-20(10-12-29-27(23)38-25)34(28(37)32-24)21-9-8-18(15-30-21)14-17-6-4-3-5-7-17/h2-9,15,19-20,23,27,29H,1,10-14,16H2,(H,31,36)(H,32,37)/t19-,20?,23?,27?/m1/s1
InChIKeyRWRJIKRODAYYJU-YHWPXVMFSA-N
MW530.65 g/mol
LogP2.37
Rot. Bonds6

About 7-(5-benzyl-2-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-(5-benzyl-2-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 155921465) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 7-(5-benzyl-2-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-(5-benzyl-2-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 CID155921465
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name7-(5-benzyl-2-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(c4ccc(Cc5ccccc5)cn4)C4CCNC(S2)C34)C1
InChIInChI=1S/C28H30N6O3S/c1-2-22(35)33-13-11-19(16-33)31-26(36)25-24-23-20(10-12-29-27(23)38-25)34(28(37)32-24)21-9-8-18(15-30-21)14-17-6-4-3-5-7-17/h2-9,15,19-20,23,27,29H,1,10-14,16H2,(H,31,36)(H,32,37)/t19-,20?,23?,27?/m1/s1
InChIKeyRWRJIKRODAYYJU-YHWPXVMFSA-N
XLogP2.37
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(5-benzyl-2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide
CID 71601111
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 71601251
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 44338073
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338198
1-Methyl-4-[[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]thio]-2-quinolinone
CID 3236276
1-ethyl-4-{[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thio}quinolin-2(1H)-one
CID 3245726
11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 10048670
US9987259, Example 7
CID 60152557
US10800792, Example 669
CID 155921440
US10800792, Example 676
CID 155921445
US10800792, Example 677
CID 155921446
US10800792, Example 685
CID 155921454

Frequently Asked Questions

What is the IUPAC name of 7-(5-benzyl-2-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-(5-benzyl-2-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 155921465) is 7-(5-benzyl-2-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-(5-benzyl-2-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-(5-benzyl-2-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(c4ccc(Cc5ccccc5)cn4)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(5-benzyl-2-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 RWRJIKRODAYYJU-YHWPXVMFSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-2-22(35)33-13-11-19(16-33)31-26(36)25-24-23-20(10-12-29-27(23)38-25)34(28(37)32-24)21-9-8-18(15-30-21)14-17-6-4-3-5-7-17/h2-9,15,19-20,23,27,29H,1,10-14,16H2,(H,31,36)(H,32,37)/t19-,20?,23?,27?/m1/s1.
What are the key properties of 7-(5-benzyl-2-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-(5-benzyl-2-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 530.65 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-benzyl-2-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 155921465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).