(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide

C28H34N4O2 — CID 67565017

IUPAC(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide
SMILESCC/N=C1\CCCCN1c1ccc(NC(=O)[C@H](CC(C)C)Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C28H34N4O2/c1-4-30-27-7-5-6-16-32(27)24-11-9-23(10-12-24)31-28(33)26(17-20(2)3)34-25-13-8-21-14-15-29-19-22(21)18-25/h8-15,18-20,26H,4-7,16-17H2,1-3H3,(H,31,33)/b30-27+/t26-/m0/s1
InChIKeyYTAQQSAMOWNYNG-MMZFVREHSA-N
MW458.61 g/mol
LogP6.08
Rot. Bonds8

About (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide

(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide (PubChem CID 67565017) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide
PubChem CID67565017
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide
SMILESCC/N=C1\CCCCN1c1ccc(NC(=O)[C@H](CC(C)C)Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C28H34N4O2/c1-4-30-27-7-5-6-16-32(27)24-11-9-23(10-12-24)31-28(33)26(17-20(2)3)34-25-13-8-21-14-15-29-19-22(21)18-25/h8-15,18-20,26H,4-7,16-17H2,1-3H3,(H,31,33)/b30-27+/t26-/m0/s1
InChIKeyYTAQQSAMOWNYNG-MMZFVREHSA-N
XLogP6.08
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166849
(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507846
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(2S)-2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 28632081
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
(2R)-2-naphthalen-2-yloxy-N-pyridin-3-ylbutanamide
CID 92679830
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
2-(1-aminoisoquinolin-7-yl)oxy-4-methyl-N-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pentanamide
CID 67267986
(2S)-N-naphthalen-2-yl-2-naphthalen-2-yloxybutanamide
CID 99942620
(2R)-2-amino-N-isoquinolin-7-ylpropanamide
CID 143835727
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
CID 58962780

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide?
The IUPAC name of (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide (CID 67565017) is (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide?
The canonical SMILES for (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide is CC/N=C1\CCCCN1c1ccc(NC(=O)[C@H](CC(C)C)Oc2ccc3ccncc3c2)cc1.
What is the InChIKey of (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide?
The InChIKey is YTAQQSAMOWNYNG-MMZFVREHSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-30-27-7-5-6-16-32(27)24-11-9-23(10-12-24)31-28(33)26(17-20(2)3)34-25-13-8-21-14-15-29-19-22(21)18-25/h8-15,18-20,26H,4-7,16-17H2,1-3H3,(H,31,33)/b30-27+/t26-/m0/s1.
What are the key properties of (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide?
(2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide has a molecular weight of 458.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-ethyliminopiperidin-1-yl)phenyl]-2-isoquinolin-7-yloxy-4-methylpentanamide is sourced from PubChem (CID 67565017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).