3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid

C37H43ClFN7O5 — CID 162642766

IUPAC3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H43ClFN7O5/c1-25(39)36(49)46-19-18-45(22-27(46)11-14-40)35-29-12-17-44(32-10-3-7-26-6-2-9-30(38)34(26)32)23-31(29)41-37(42-35)51-24-28-8-4-15-43(28)16-5-20-50-21-13-33(47)48/h2-3,6-7,9-10,27-28H,1,4-5,8,11-13,15-24H2,(H,47,48)/t27-,28-/m0/s1
InChIKeyMCHXOHQIEJIIKB-NSOVKSMOSA-N
MW720.25 g/mol
LogP4.98
Rot. Bonds14

About 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid

3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid (PubChem CID 162642766) has the molecular formula C37H43ClFN7O5 and a molecular weight of 720.25 g/mol. Its IUPAC name is 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid
PubChem CID162642766
Molecular FormulaC37H43ClFN7O5
Molecular Weight720.25 g/mol
Exact Mass719.30
IUPAC Name3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H43ClFN7O5/c1-25(39)36(49)46-19-18-45(22-27(46)11-14-40)35-29-12-17-44(32-10-3-7-26-6-2-9-30(38)34(26)32)23-31(29)41-37(42-35)51-24-28-8-4-15-43(28)16-5-20-50-21-13-33(47)48/h2-3,6-7,9-10,27-28H,1,4-5,8,11-13,15-24H2,(H,47,48)/t27-,28-/m0/s1
InChIKeyMCHXOHQIEJIIKB-NSOVKSMOSA-N
XLogP4.98
TPSA135.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?
The IUPAC name of 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid (CID 162642766) is 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?
The InChIKey is MCHXOHQIEJIIKB-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H43ClFN7O5/c1-25(39)36(49)46-19-18-45(22-27(46)11-14-40)35-29-12-17-44(32-10-3-7-26-6-2-9-30(38)34(26)32)23-31(29)41-37(42-35)51-24-28-8-4-15-43(28)16-5-20-50-21-13-33(47)48/h2-3,6-7,9-10,27-28H,1,4-5,8,11-13,15-24H2,(H,47,48)/t27-,28-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?
3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid has a molecular weight of 720.25 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid is sourced from PubChem (CID 162642766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).