[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C28H32N4O2 — CID 54576161

IUPAC[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32N4O2/c29-27-26(34-20-21-7-2-1-3-8-21)17-24(18-30-27)22-10-12-23(13-11-22)28(33)32-16-6-9-25(32)19-31-14-4-5-15-31/h1-3,7-8,10-13,17-18,25H,4-6,9,14-16,19-20H2,(H2,29,30)/t25-/m1/s1
InChIKeyGATRKIHNNXZEBD-RUZDIDTESA-N
MW456.59 g/mol
LogP4.61
Rot. Bonds7

About [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 54576161) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID54576161
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32N4O2/c29-27-26(34-20-21-7-2-1-3-8-21)17-24(18-30-27)22-10-12-23(13-11-22)28(33)32-16-6-9-25(32)19-31-14-4-5-15-31/h1-3,7-8,10-13,17-18,25H,4-6,9,14-16,19-20H2,(H2,29,30)/t25-/m1/s1
InChIKeyGATRKIHNNXZEBD-RUZDIDTESA-N
XLogP4.61
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 54576161) is [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1.
What is the InChIKey of [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GATRKIHNNXZEBD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O2/c29-27-26(34-20-21-7-2-1-3-8-21)17-24(18-30-27)22-10-12-23(13-11-22)28(33)32-16-6-9-25(32)19-31-14-4-5-15-31/h1-3,7-8,10-13,17-18,25H,4-6,9,14-16,19-20H2,(H2,29,30)/t25-/m1/s1.
What are the key properties of [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 456.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-phenylmethoxy-3-pyridinyl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54576161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).