N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide

C29H34N6O3S — CID 177059967

IUPACN-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide
SMILESO=C1CCC(n2cc(-c3csc(CC(=O)Nc4ccc(CN5CCC[C@@H]6CCCC[C@@H]65)cc4)c3)nn2)C(=O)N1
InChIInChI=1S/C29H34N6O3S/c36-27-12-11-26(29(38)31-27)35-17-24(32-33-35)21-14-23(39-18-21)15-28(37)30-22-9-7-19(8-10-22)16-34-13-3-5-20-4-1-2-6-25(20)34/h7-10,14,17-18,20,25-26H,1-6,11-13,15-16H2,(H,30,37)(H,31,36,38)/t20-,25-,26?/m0/s1
InChIKeyPABXIZMZRZPLCV-AEXVEUJSSA-N
MW546.70 g/mol
LogP4.32
Rot. Bonds7

About N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide

N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide (PubChem CID 177059967) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide
PubChem CID177059967
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC NameN-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide
SMILESO=C1CCC(n2cc(-c3csc(CC(=O)Nc4ccc(CN5CCC[C@@H]6CCCC[C@@H]65)cc4)c3)nn2)C(=O)N1
InChIInChI=1S/C29H34N6O3S/c36-27-12-11-26(29(38)31-27)35-17-24(32-33-35)21-14-23(39-18-21)15-28(37)30-22-9-7-19(8-10-22)16-34-13-3-5-20-4-1-2-6-25(20)34/h7-10,14,17-18,20,25-26H,1-6,11-13,15-16H2,(H,30,37)(H,31,36,38)/t20-,25-,26?/m0/s1
InChIKeyPABXIZMZRZPLCV-AEXVEUJSSA-N
XLogP4.32
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide
CID 177059983
N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
CID 177059959
4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
CID 175493443
2-(2,6-dioxopiperidin-3-yl)-5-[(2-piperidin-4-ylpyrrolidin-1-yl)methyl]isoindole-1,3-dione
CID 167720796
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 153329201
3-(4-thiophen-2-yltriazol-1-yl)piperidine-2,6-dione
CID 150360407
3-[4-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione
CID 150374179
2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]acetohydrazide
CID 105352055
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
3-[6-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728928
(2R)-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 98784893

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide?
The IUPAC name of N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide (CID 177059967) is N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide is O=C1CCC(n2cc(-c3csc(CC(=O)Nc4ccc(CN5CCC[C@@H]6CCCC[C@@H]65)cc4)c3)nn2)C(=O)N1.
What is the InChIKey of N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide?
The InChIKey is PABXIZMZRZPLCV-AEXVEUJSSA-N. The full InChI is InChI=1S/C29H34N6O3S/c36-27-12-11-26(29(38)31-27)35-17-24(32-33-35)21-14-23(39-18-21)15-28(37)30-22-9-7-19(8-10-22)16-34-13-3-5-20-4-1-2-6-25(20)34/h7-10,14,17-18,20,25-26H,1-6,11-13,15-16H2,(H,30,37)(H,31,36,38)/t20-,25-,26?/m0/s1.
What are the key properties of N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide?
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide has a molecular weight of 546.70 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide is sourced from PubChem (CID 177059967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).