N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H28N6O4S — CID 129220013

IUPACN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C33H28N6O4S/c34-18-21(16-20-11-12-20)32(41)38-15-5-6-22(19-38)36-30(40)29-28-27-26(13-14-35-31(27)44-29)39(33(42)37-28)23-7-4-10-25(17-23)43-24-8-2-1-3-9-24/h1-4,7-10,13-14,16-17,20,22H,5-6,11-12,15,19H2,(H,36,40)(H,37,42)/b21-16+/t22-/m1/s1
InChIKeyDAQQBOLPLLXISR-QEQIRTOISA-N
MW604.69 g/mol
LogP6.35
Rot. Bonds7

About N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220013) has the molecular formula C33H28N6O4S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220013
Molecular FormulaC33H28N6O4S
Molecular Weight604.69 g/mol
Exact Mass604.19
IUPAC NameN-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C33H28N6O4S/c34-18-21(16-20-11-12-20)32(41)38-15-5-6-22(19-38)36-30(40)29-28-27-26(13-14-35-31(27)44-29)39(33(42)37-28)23-7-4-10-25(17-23)43-24-8-2-1-3-9-24/h1-4,7-10,13-14,16-17,20,22H,5-6,11-12,15,19H2,(H,36,40)(H,37,42)/b21-16+/t22-/m1/s1
InChIKeyDAQQBOLPLLXISR-QEQIRTOISA-N
XLogP6.35
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
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-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474982
N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475113
N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 161244781
N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220120
N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethane
CID 145330358
N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220145
N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 140812175
N-[(3R)-1-[(Z)-2-fluorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220042
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]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220320
N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220188
3-[[7-(3-benzylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 129220548
N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220376

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220013) is N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is DAQQBOLPLLXISR-QEQIRTOISA-N. The full InChI is InChI=1S/C33H28N6O4S/c34-18-21(16-20-11-12-20)32(41)38-15-5-6-22(19-38)36-30(40)29-28-27-26(13-14-35-31(27)44-29)39(33(42)37-28)23-7-4-10-25(17-23)43-24-8-2-1-3-9-24/h1-4,7-10,13-14,16-17,20,22H,5-6,11-12,15,19H2,(H,36,40)(H,37,42)/b21-16+/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 604.69 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-6-oxo-7-(3-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).