1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C26H25ClN4O2S — CID 164871337

IUPAC1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CCNC3)C[C@H]3C[C@@H]43)c2s1
InChIInChI=1S/C26H25ClN4O2S/c27-15-8-20(25-21(9-15)19-7-14(19)12-30(25)16-3-5-28-11-16)18-4-6-29-22-10-17(34-26(18)22)13-31-23(32)1-2-24(31)33/h4,6,8-10,14,16,19,28H,1-3,5,7,11-13H2/t14-,16-,19-/m1/s1
InChIKeyQOAYBAYSNGKNLM-IDHHARJASA-N
MW493.03 g/mol
LogP4.55
Rot. Bonds4

About 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 164871337) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID164871337
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CCNC3)C[C@H]3C[C@@H]43)c2s1
InChIInChI=1S/C26H25ClN4O2S/c27-15-8-20(25-21(9-15)19-7-14(19)12-30(25)16-3-5-28-11-16)18-4-6-29-22-10-17(34-26(18)22)13-31-23(32)1-2-24(31)33/h4,6,8-10,14,16,19,28H,1-3,5,7,11-13H2/t14-,16-,19-/m1/s1
InChIKeyQOAYBAYSNGKNLM-IDHHARJASA-N
XLogP4.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 174233700
1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871518
1-[[7-[1-(azetidin-3-yl)-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871450
1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170428960
1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 154606498
1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429102
1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429186
1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445121
1-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)-5-methylthieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170428880
1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
CID 164871701
1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445029
3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 170428943

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 164871337) is 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CCNC3)C[C@H]3C[C@@H]43)c2s1.
What is the InChIKey of 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is QOAYBAYSNGKNLM-IDHHARJASA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c27-15-8-20(25-21(9-15)19-7-14(19)12-30(25)16-3-5-28-11-16)18-4-6-29-22-10-17(34-26(18)22)13-31-23(32)1-2-24(31)33/h4,6,8-10,14,16,19,28H,1-3,5,7,11-13H2/t14-,16-,19-/m1/s1.
What are the key properties of 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 493.03 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(1aS,7bR)-6-chloro-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164871337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).