(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one

C37H30ClFN6O2S — CID 176635803

IUPAC(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6ccc(Cl)cc65)c4s2)C(=O)N2CCC[C@H]32)o1
InChIInChI=1S/C37H30ClFN6O2S/c1-19-43-44-36(47-19)30-27(12-6-20-4-10-24(39)11-5-20)41-33-28-3-2-16-45(28)37(46)32(33)31(30)29-17-22-14-15-40-35(34(22)48-29)42-26-13-8-21-7-9-23(38)18-25(21)26/h4-5,7,9-11,14-15,17-18,26,28H,2-3,6,8,12-13,16H2,1H3,(H,40,42)/t26-,28+/m0/s1
InChIKeyKECJBZCLLLKAGH-XTEPFMGCSA-N
MW677.21 g/mol
LogP8.68
Rot. Bonds7

About (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one

(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one (PubChem CID 176635803) has the molecular formula C37H30ClFN6O2S and a molecular weight of 677.21 g/mol. Its IUPAC name is (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one.

Molecular Properties

Compound Name(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
PubChem CID176635803
Molecular FormulaC37H30ClFN6O2S
Molecular Weight677.21 g/mol
Exact Mass676.18
IUPAC Name(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6ccc(Cl)cc65)c4s2)C(=O)N2CCC[C@H]32)o1
InChIInChI=1S/C37H30ClFN6O2S/c1-19-43-44-36(47-19)30-27(12-6-20-4-10-24(39)11-5-20)41-33-28-3-2-16-45(28)37(46)32(33)31(30)29-17-22-14-15-40-35(34(22)48-29)42-26-13-8-21-7-9-23(38)18-25(21)26/h4-5,7,9-11,14-15,17-18,26,28H,2-3,6,8,12-13,16H2,1H3,(H,40,42)/t26-,28+/m0/s1
InChIKeyKECJBZCLLLKAGH-XTEPFMGCSA-N
XLogP8.68
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.21
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The IUPAC name of (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one (CID 176635803) is (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one.
What is the SMILES notation for (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The canonical SMILES for (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one is Cc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6ccc(Cl)cc65)c4s2)C(=O)N2CCC[C@H]32)o1.
What is the InChIKey of (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The InChIKey is KECJBZCLLLKAGH-XTEPFMGCSA-N. The full InChI is InChI=1S/C37H30ClFN6O2S/c1-19-43-44-36(47-19)30-27(12-6-20-4-10-24(39)11-5-20)41-33-28-3-2-16-45(28)37(46)32(33)31(30)29-17-22-14-15-40-35(34(22)48-29)42-26-13-8-21-7-9-23(38)18-25(21)26/h4-5,7,9-11,14-15,17-18,26,28H,2-3,6,8,12-13,16H2,1H3,(H,40,42)/t26-,28+/m0/s1.
What are the key properties of (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
(9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one has a molecular weight of 677.21 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-4-[7-[[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one is sourced from PubChem (CID 176635803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).