N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine

C26H27N5O — CID 140880470

IUPACN-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILES[C-]#[N+]c1cncc(/C=C/c2cc(OCc3ccccc3)cc(CNCC3CCNC3)n2)c1
InChIInChI=1S/C26H27N5O/c1-27-24-11-21(14-29-17-24)7-8-23-12-26(32-19-20-5-3-2-4-6-20)13-25(31-23)18-30-16-22-9-10-28-15-22/h2-8,11-14,17,22,28,30H,9-10,15-16,18-19H2/b8-7+
InChIKeyCQZDBAQRBVXRFN-BQYQJAHWSA-N
MW425.54 g/mol
LogP4.48
Rot. Bonds9

About N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 140880470) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID140880470
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC NameN-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILES[C-]#[N+]c1cncc(/C=C/c2cc(OCc3ccccc3)cc(CNCC3CCNC3)n2)c1
InChIInChI=1S/C26H27N5O/c1-27-24-11-21(14-29-17-24)7-8-23-12-26(32-19-20-5-3-2-4-6-20)13-25(31-23)18-30-16-22-9-10-28-15-22/h2-8,11-14,17,22,28,30H,9-10,15-16,18-19H2/b8-7+
InChIKeyCQZDBAQRBVXRFN-BQYQJAHWSA-N
XLogP4.48
TPSA63.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 140880470) is N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine is [C-]#[N+]c1cncc(/C=C/c2cc(OCc3ccccc3)cc(CNCC3CCNC3)n2)c1.
What is the InChIKey of N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is CQZDBAQRBVXRFN-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H27N5O/c1-27-24-11-21(14-29-17-24)7-8-23-12-26(32-19-20-5-3-2-4-6-20)13-25(31-23)18-30-16-22-9-10-28-15-22/h2-8,11-14,17,22,28,30H,9-10,15-16,18-19H2/b8-7+.
What are the key properties of N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine?
N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 425.54 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 140880470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).