2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H41Cl2N7O4 — CID 167374386

About 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 167374386) has the molecular formula C39H41Cl2N7O4 and a molecular weight of 742.71 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 167374386
• Molecular Formula: C39H41Cl2N7O4
• Molecular Weight: 742.71 g/mol
• Exact Mass: 741.26
• IUPAC Name: 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: CCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1C(NC[C@@H]1CCC(=O)N1)CC2
• InChI: InChI=1S/C39H41Cl2N7O4/c1-3-52-38-34-22(10-12-28(34)42-17-23-11-13-32(49)44-23)16-29(45-38)26-8-4-6-24(35(26)40)25-7-5-9-27(36(25)41)30-18-43-31(37(46-30)51-2)19-48-20-39(21-48)15-14-33(50)47-39/h4-9,16,18,23,28,42H,3,10-15,17,19-21H2,1-2H3,(H,44,49)(H,47,50)/t23-,28?/m0/s1
• InChIKey: JGHBAAWUKTUJBL-UHFKCPIBSA-N
• XLogP: 5.91
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.71
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 167374386) is 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is CCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1C(NC[C@@H]1CCC(=O)N1)CC2.

What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is JGHBAAWUKTUJBL-UHFKCPIBSA-N. The full InChI is InChI=1S/C39H41Cl2N7O4/c1-3-52-38-34-22(10-12-28(34)42-17-23-11-13-32(49)44-23)16-29(45-38)26-8-4-6-24(35(26)40)25-7-5-9-27(36(25)41)30-18-43-31(37(46-30)51-2)19-48-20-39(21-48)15-14-33(50)47-39/h4-9,16,18,23,28,42H,3,10-15,17,19-21H2,1-2H3,(H,44,49)(H,47,50)/t23-,28?/m0/s1.

What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 742.71 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 167374386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).