(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

C34H41FN6O2 — CID 138638011

IUPAC(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCN(C(=O)/C=C/CF)CC4)C3)c12
InChIInChI=1S/C34H41FN6O2/c1-25-7-2-8-26-9-3-10-29(31(25)26)40-18-12-27-28(23-40)36-33(43-24-34-13-5-16-41(34)17-6-14-34)37-32(27)39-21-19-38(20-22-39)30(42)11-4-15-35/h2-4,7-11H,5-6,12-24H2,1H3/b11-4+
InChIKeySGAPCKJDNUZYBT-NYYWCZLTSA-N
MW584.74 g/mol
LogP4.68
Rot. Bonds7

About (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 138638011) has the molecular formula C34H41FN6O2 and a molecular weight of 584.74 g/mol. Its IUPAC name is (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID138638011
Molecular FormulaC34H41FN6O2
Molecular Weight584.74 g/mol
Exact Mass584.33
IUPAC Name(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCN(C(=O)/C=C/CF)CC4)C3)c12
InChIInChI=1S/C34H41FN6O2/c1-25-7-2-8-26-9-3-10-29(31(25)26)40-18-12-27-28(23-40)36-33(43-24-34-13-5-16-41(34)17-6-14-34)37-32(27)39-21-19-38(20-22-39)30(42)11-4-15-35/h2-4,7-11H,5-6,12-24H2,1H3/b11-4+
InChIKeySGAPCKJDNUZYBT-NYYWCZLTSA-N
XLogP4.68
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 138638011) is (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is Cc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCN(C(=O)/C=C/CF)CC4)C3)c12.
What is the InChIKey of (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is SGAPCKJDNUZYBT-NYYWCZLTSA-N. The full InChI is InChI=1S/C34H41FN6O2/c1-25-7-2-8-26-9-3-10-29(31(25)26)40-18-12-27-28(23-40)36-33(43-24-34-13-5-16-41(34)17-6-14-34)37-32(27)39-21-19-38(20-22-39)30(42)11-4-15-35/h2-4,7-11H,5-6,12-24H2,1H3/b11-4+.
What are the key properties of (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 584.74 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138638011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).