(E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C39H46ClFN8O3 — CID 176735275

About (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176735275) has the molecular formula C39H46ClFN8O3 and a molecular weight of 729.30 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176735275
• Molecular Formula: C39H46ClFN8O3
• Molecular Weight: 729.30 g/mol
• Exact Mass: 728.34
• IUPAC Name: (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1CNC(c1cccc3cccc(Cl)c13)C2)[C@@H]1CCN(C(=O)/C=C/c2nc(C(C)(C)C)no2)C1
• InChI: InChI=1S/C39H46ClFN8O3/c1-38(2,3)36-44-32(52-46-36)12-13-33(50)48-17-14-26(22-48)47(4)35-28-20-42-30(27-10-5-8-24-9-6-11-29(40)34(24)27)18-31(28)43-37(45-35)51-23-39-15-7-16-49(39)21-25(41)19-39/h5-6,8-13,25-26,30,42H,7,14-23H2,1-4H3/b13-12+/t25-,26-,30?,39+/m1/s1
• InChIKey: DKCYMWFNVJCINA-DSZLZNAGSA-N
• XLogP: 6.06
• TPSA: 112.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.30
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 176735275) is (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1CNC(c1cccc3cccc(Cl)c13)C2)[C@@H]1CCN(C(=O)/C=C/c2nc(C(C)(C)C)no2)C1.

What is the InChIKey of (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DKCYMWFNVJCINA-DSZLZNAGSA-N. The full InChI is InChI=1S/C39H46ClFN8O3/c1-38(2,3)36-44-32(52-46-36)12-13-33(50)48-17-14-26(22-48)47(4)35-28-20-42-30(27-10-5-8-24-9-6-11-29(40)34(24)27)18-31(28)43-37(45-35)51-23-39-15-7-16-49(39)21-25(41)19-39/h5-6,8-13,25-26,30,42H,7,14-23H2,1-4H3/b13-12+/t25-,26-,30?,39+/m1/s1.

What are the key properties of (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

(E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 729.30 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176735275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).