1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C37H40FN7O3 — CID 171412590

About 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412590) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412590
• Molecular Formula: C37H40FN7O3
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.32
• IUPAC Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5c4CC4CC54)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C37H40FN7O3/c1-3-31(46)45-13-12-43(20-24(45)17-39-2)35-30-18-40-32(27-7-4-6-26-28-14-22(28)15-29(26)27)34(48-25-8-9-25)33(30)41-36(42-35)47-21-37-10-5-11-44(37)19-23(38)16-37/h3-4,6-7,18,22-25,28H,1,5,8-17,19-21H2/t22?,23-,24+,28?,37+/m1/s1
• InChIKey: WTFYMYOZMNXSBC-UVRSPUBGSA-N
• XLogP: 4.97
• TPSA: 88.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412590) is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5c4CC4CC54)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WTFYMYOZMNXSBC-UVRSPUBGSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-3-31(46)45-13-12-43(20-24(45)17-39-2)35-30-18-40-32(27-7-4-6-26-28-14-22(28)15-29(26)27)34(48-25-8-9-25)33(30)41-36(42-35)47-21-37-10-5-11-44(37)19-23(38)16-37/h3-4,6-7,18,22-25,28H,1,5,8-17,19-21H2/t22?,23-,24+,28?,37+/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 649.77 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).