2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

C25H25N5O3 — CID 166429679

IUPAC2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESC#CCCC1(CCNC(=O)CNC(=O)C2c3ccccc3C(=O)N2Cc2ccccc2)N=N1
InChIInChI=1S/C25H25N5O3/c1-2-3-13-25(28-29-25)14-15-26-21(31)16-27-23(32)22-19-11-7-8-12-20(19)24(33)30(22)17-18-9-5-4-6-10-18/h1,4-12,22H,3,13-17H2,(H,26,31)(H,27,32)
InChIKeyLDUHKRWFVWDTHG-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.58
Rot. Bonds10

About 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 166429679) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID166429679
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESC#CCCC1(CCNC(=O)CNC(=O)C2c3ccccc3C(=O)N2Cc2ccccc2)N=N1
InChIInChI=1S/C25H25N5O3/c1-2-3-13-25(28-29-25)14-15-26-21(31)16-27-23(32)22-19-11-7-8-12-20(19)24(33)30(22)17-18-9-5-4-6-10-18/h1,4-12,22H,3,13-17H2,(H,26,31)(H,27,32)
InChIKeyLDUHKRWFVWDTHG-UHFFFAOYSA-N
XLogP2.58
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 166429679) is 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is C#CCCC1(CCNC(=O)CNC(=O)C2c3ccccc3C(=O)N2Cc2ccccc2)N=N1.
What is the InChIKey of 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is LDUHKRWFVWDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-3-13-25(28-29-25)14-15-26-21(31)16-27-23(32)22-19-11-7-8-12-20(19)24(33)30(22)17-18-9-5-4-6-10-18/h1,4-12,22H,3,13-17H2,(H,26,31)(H,27,32).
What are the key properties of 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 166429679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).