(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

C38H40FN7O3 — CID 175815854

About (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 175815854) has the molecular formula C38H40FN7O3 and a molecular weight of 661.78 g/mol. Its IUPAC name is (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

• Compound Name: (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• PubChem CID: 175815854
• Molecular Formula: C38H40FN7O3
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.32
• IUPAC Name: (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4C[C@@H]5CC(C)(C#N)[C@H](C4)N5C(=O)C=C)C3)c12
• InChI: InChI=1S/C38H40FN7O3/c1-4-27-29(39)9-8-24-16-26(47)17-31(34(24)27)43-15-10-28-30(20-43)41-36(49-23-38-11-6-13-45(38)14-7-12-38)42-35(28)44-19-25-18-37(3,22-40)32(21-44)46(25)33(48)5-2/h1,5,8-9,16-17,25,32,47H,2,6-7,10-15,18-21,23H2,3H3/t25-,32-,37?/m0/s1
• InChIKey: CDUYBMCTUPTLLV-XJVQTGHUSA-N
• XLogP: 4.53
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The IUPAC name of (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (CID 175815854) is (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

What is the SMILES notation for (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The canonical SMILES for (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4C[C@@H]5CC(C)(C#N)[C@H](C4)N5C(=O)C=C)C3)c12.

What is the InChIKey of (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The InChIKey is CDUYBMCTUPTLLV-XJVQTGHUSA-N. The full InChI is InChI=1S/C38H40FN7O3/c1-4-27-29(39)9-8-24-16-26(47)17-31(34(24)27)43-15-10-28-30(20-43)41-36(49-23-38-11-6-13-45(38)14-7-12-38)42-35(28)44-19-25-18-37(3,22-40)32(21-44)46(25)33(48)5-2/h1,5,8-9,16-17,25,32,47H,2,6-7,10-15,18-21,23H2,3H3/t25-,32-,37?/m0/s1.

What are the key properties of (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 661.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 175815854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).