[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate

C33H32F3N5O4S — CID 164871378

IUPAC[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate
SMILESO=COC1CCC12C[C@H](N1CCCc3cc(C(F)(F)F)cc(-c4ccnc5cc(Cn6c(=O)ccn(C7CC7)c6=O)sc45)c31)CN2
InChIInChI=1S/C33H32F3N5O4S/c34-33(35,36)20-12-19-2-1-10-39(22-15-32(38-16-22)8-5-27(32)45-18-42)29(19)25(13-20)24-6-9-37-26-14-23(46-30(24)26)17-41-28(43)7-11-40(31(41)44)21-3-4-21/h6-7,9,11-14,18,21-22,27,38H,1-5,8,10,15-17H2/t22-,27?,32?/m0/s1
InChIKeyQRRLFZINJJWMLC-OUQISSLASA-N
MW651.71 g/mol
LogP4.88
Rot. Bonds7

About [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate

[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate (PubChem CID 164871378) has the molecular formula C33H32F3N5O4S and a molecular weight of 651.71 g/mol. Its IUPAC name is [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate.

Molecular Properties

Compound Name[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate
PubChem CID164871378
Molecular FormulaC33H32F3N5O4S
Molecular Weight651.71 g/mol
Exact Mass651.21
IUPAC Name[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate
SMILESO=COC1CCC12C[C@H](N1CCCc3cc(C(F)(F)F)cc(-c4ccnc5cc(Cn6c(=O)ccn(C7CC7)c6=O)sc45)c31)CN2
InChIInChI=1S/C33H32F3N5O4S/c34-33(35,36)20-12-19-2-1-10-39(22-15-32(38-16-22)8-5-27(32)45-18-42)29(19)25(13-20)24-6-9-37-26-14-23(46-30(24)26)17-41-28(43)7-11-40(31(41)44)21-3-4-21/h6-7,9,11-14,18,21-22,27,38H,1-5,8,10,15-17H2/t22-,27?,32?/m0/s1
InChIKeyQRRLFZINJJWMLC-OUQISSLASA-N
XLogP4.88
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate?
The IUPAC name of [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate (CID 164871378) is [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate.
What is the SMILES notation for [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate?
The canonical SMILES for [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate is O=COC1CCC12C[C@H](N1CCCc3cc(C(F)(F)F)cc(-c4ccnc5cc(Cn6c(=O)ccn(C7CC7)c6=O)sc45)c31)CN2.
What is the InChIKey of [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate?
The InChIKey is QRRLFZINJJWMLC-OUQISSLASA-N. The full InChI is InChI=1S/C33H32F3N5O4S/c34-33(35,36)20-12-19-2-1-10-39(22-15-32(38-16-22)8-5-27(32)45-18-42)29(19)25(13-20)24-6-9-37-26-14-23(46-30(24)26)17-41-28(43)7-11-40(31(41)44)21-3-4-21/h6-7,9,11-14,18,21-22,27,38H,1-5,8,10,15-17H2/t22-,27?,32?/m0/s1.
What are the key properties of [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate?
[(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate has a molecular weight of 651.71 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[8-[2-[(3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octan-3-yl] formate is sourced from PubChem (CID 164871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).