methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate

C26H26N2O3 — CID 22944160

IUPACmethyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate
SMILES[C-]#[N+]c1ccc2ccc(CC(C(=O)OC)c3ccc(OC4CCN(C)C4)cc3)cc2c1
InChIInChI=1S/C26H26N2O3/c1-27-22-9-6-19-5-4-18(14-21(19)16-22)15-25(26(29)30-3)20-7-10-23(11-8-20)31-24-12-13-28(2)17-24/h4-11,14,16,24-25H,12-13,15,17H2,2-3H3
InChIKeyVNPPRQOAASMLLM-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.97
Rot. Bonds6

About methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate

methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate (PubChem CID 22944160) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate
PubChem CID22944160
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namemethyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate
SMILES[C-]#[N+]c1ccc2ccc(CC(C(=O)OC)c3ccc(OC4CCN(C)C4)cc3)cc2c1
InChIInChI=1S/C26H26N2O3/c1-27-22-9-6-19-5-4-18(14-21(19)16-22)15-25(26(29)30-3)20-7-10-23(11-8-20)31-24-12-13-28(2)17-24/h4-11,14,16,24-25H,12-13,15,17H2,2-3H3
InChIKeyVNPPRQOAASMLLM-UHFFFAOYSA-N
XLogP4.97
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate?
The IUPAC name of methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate (CID 22944160) is methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate.
What is the SMILES notation for methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate?
The canonical SMILES for methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate is [C-]#[N+]c1ccc2ccc(CC(C(=O)OC)c3ccc(OC4CCN(C)C4)cc3)cc2c1.
What is the InChIKey of methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate?
The InChIKey is VNPPRQOAASMLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-27-22-9-6-19-5-4-18(14-21(19)16-22)15-25(26(29)30-3)20-7-10-23(11-8-20)31-24-12-13-28(2)17-24/h4-11,14,16,24-25H,12-13,15,17H2,2-3H3.
What are the key properties of methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate?
methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate has a molecular weight of 414.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-isocyanonaphthalen-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoate is sourced from PubChem (CID 22944160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).