N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide

C42H45F2N7O4 — CID 178000421

About N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide

N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 178000421) has the molecular formula C42H45F2N7O4 and a molecular weight of 749.86 g/mol. Its IUPAC name is N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide
• PubChem CID: 178000421
• Molecular Formula: C42H45F2N7O4
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.35
• IUPAC Name: N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCCCCNC(=O)C=C)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H45F2N7O4/c1-3-30-33(43)14-11-26-20-29(52)21-31(36(26)30)38-37(44)39-32(22-46-38)40(48-41(47-39)55-25-42-15-8-18-50(42)19-9-16-42)49-23-27-12-13-28(24-49)51(27)35(54)10-6-5-7-17-45-34(53)4-2/h1,4,11,14,20-22,27-28,52H,2,5-10,12-13,15-19,23-25H2,(H,45,53)
• InChIKey: FPIVDFXPVLUMTM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide?

The IUPAC name of N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide (CID 178000421) is N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide.

What is the SMILES notation for N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide?

The canonical SMILES for N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCCCCNC(=O)C=C)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide?

The InChIKey is FPIVDFXPVLUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N7O4/c1-3-30-33(43)14-11-26-20-29(52)21-31(36(26)30)38-37(44)39-32(22-46-38)40(48-41(47-39)55-25-42-15-8-18-50(42)19-9-16-42)49-23-27-12-13-28(24-49)51(27)35(54)10-6-5-7-17-45-34(53)4-2/h1,4,11,14,20-22,27-28,52H,2,5-10,12-13,15-19,23-25H2,(H,45,53).

What are the key properties of N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide?

N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 749.86 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 178000421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).