(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide

C26H35N3O3 — CID 95806174

IUPAC(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@]2(C(=O)NCCN3CCN(C)CC3)CCCO2)c1
InChIInChI=1S/C26H35N3O3/c1-28-14-16-29(17-15-28)13-12-27-25(30)26(11-6-18-32-26)20-21-7-5-8-22(19-21)23-9-3-4-10-24(23)31-2/h3-5,7-10,19H,6,11-18,20H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyZBLWOTIVFGQZSH-SANMLTNESA-N
MW437.58 g/mol
LogP2.82
Rot. Bonds8

About (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide

(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide (PubChem CID 95806174) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
PubChem CID95806174
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@]2(C(=O)NCCN3CCN(C)CC3)CCCO2)c1
InChIInChI=1S/C26H35N3O3/c1-28-14-16-29(17-15-28)13-12-27-25(30)26(11-6-18-32-26)20-21-7-5-8-22(19-21)23-9-3-4-10-24(23)31-2/h3-5,7-10,19H,6,11-18,20H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyZBLWOTIVFGQZSH-SANMLTNESA-N
XLogP2.82
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide (CID 95806174) is (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide is COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCN3CCN(C)CC3)CCCO2)c1.
What is the InChIKey of (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide?
The InChIKey is ZBLWOTIVFGQZSH-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O3/c1-28-14-16-29(17-15-28)13-12-27-25(30)26(11-6-18-32-26)20-21-7-5-8-22(19-21)23-9-3-4-10-24(23)31-2/h3-5,7-10,19H,6,11-18,20H2,1-2H3,(H,27,30)/t26-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide?
(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 95806174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).