1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H36ClFN6O3 — CID 165040259

IUPAC1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29+/m0/s1
InChIKeyNZVLOWJLAXACAY-PWUYWRBVSA-N
MW631.15 g/mol
LogP5.52
Rot. Bonds7

About 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165040259) has the molecular formula C34H36ClFN6O3 and a molecular weight of 631.15 g/mol. Its IUPAC name is 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID165040259
Molecular FormulaC34H36ClFN6O3
Molecular Weight631.15 g/mol
Exact Mass630.25
IUPAC Name1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29+/m0/s1
InChIKeyNZVLOWJLAXACAY-PWUYWRBVSA-N
XLogP5.52
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

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2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
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US20250019387, Table 1a.6
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US20250019387, Table 1a.46
CID 175664044
US20250019387, Table 1a.188
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US20250019387, Table 1a.198
CID 175664079

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165040259) is 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is NZVLOWJLAXACAY-PWUYWRBVSA-N. The full InChI is InChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29+/m0/s1.
What are the key properties of 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 631.15 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(7R)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165040259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).