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

C32H43N7O3S — CID 155926786

IUPACN-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1nc(CC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)SC3NCCC1C23
InChIInChI=1S/C32H43N7O3S/c1-18(2)14-21-9-10-23(19(3)35-21)39-24-11-12-34-29-25(24)26(37-31(39)42)27(43-29)28(40)36-22-8-7-13-38(17-22)30(41)20(16-33)15-32(4,5)6/h9-10,15,18,22,24-25,29,34H,7-8,11-14,17H2,1-6H3,(H,36,40)(H,37,42)/b20-15+/t22-,24?,25?,29?/m1/s1
InChIKeyLPKBSTBIRPUYSD-UXIBPDKSSA-N
MW605.81 g/mol
LogP3.98
Rot. Bonds6

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

N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155926786) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-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-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155926786
Molecular FormulaC32H43N7O3S
Molecular Weight605.81 g/mol
Exact Mass605.31
IUPAC NameN-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1nc(CC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)SC3NCCC1C23
InChIInChI=1S/C32H43N7O3S/c1-18(2)14-21-9-10-23(19(3)35-21)39-24-11-12-34-29-25(24)26(37-31(39)42)27(43-29)28(40)36-22-8-7-13-38(17-22)30(41)20(16-33)15-32(4,5)6/h9-10,15,18,22,24-25,29,34H,7-8,11-14,17H2,1-6H3,(H,36,40)(H,37,42)/b20-15+/t22-,24?,25?,29?/m1/s1
InChIKeyLPKBSTBIRPUYSD-UXIBPDKSSA-N
XLogP3.98
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.81
LogP ≤ 53.98
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'}

Analyze N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-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

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
N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921567
7-[2-methyl-4-(trifluoromethoxy)phenyl]-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 155922820
6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922812
N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922710
7-(4-methyl-6-propan-2-yloxy-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 155921536
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-chloroacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922803
N-[(3R)-1-[(2S)-2-(methylamino)propanoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921583
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-[(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-[3-(3-methylphenyl)phenyl]-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 155922880

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-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-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155926786) is N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-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-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-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-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1nc(CC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)SC3NCCC1C23.
What is the InChIKey of N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is LPKBSTBIRPUYSD-UXIBPDKSSA-N. The full InChI is InChI=1S/C32H43N7O3S/c1-18(2)14-21-9-10-23(19(3)35-21)39-24-11-12-34-29-25(24)26(37-31(39)42)27(43-29)28(40)36-22-8-7-13-38(17-22)30(41)20(16-33)15-32(4,5)6/h9-10,15,18,22,24-25,29,34H,7-8,11-14,17H2,1-6H3,(H,36,40)(H,37,42)/b20-15+/t22-,24?,25?,29?/m1/s1.
What are the key properties of N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 605.81 g/mol, XLogP of 3.98, 6 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-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155926786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).