propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate

C27H31N3O2 — CID 67323534

IUPACpropan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate
SMILESCc1ccccc1CN1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)CC1
InChIInChI=1S/C27H31N3O2/c1-20(2)32-27(31)25-24(22-10-5-4-6-11-22)13-14-28-26(25)30-17-15-29(16-18-30)19-23-12-8-7-9-21(23)3/h4-14,20H,15-19H2,1-3H3
InChIKeySRGFRQDGHNRRDJ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.94
Rot. Bonds6

About propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate

propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate (PubChem CID 67323534) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate
PubChem CID67323534
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Namepropan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate
SMILESCc1ccccc1CN1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)CC1
InChIInChI=1S/C27H31N3O2/c1-20(2)32-27(31)25-24(22-10-5-4-6-11-22)13-14-28-26(25)30-17-15-29(16-18-30)19-23-12-8-7-9-21(23)3/h4-14,20H,15-19H2,1-3H3
InChIKeySRGFRQDGHNRRDJ-UHFFFAOYSA-N
XLogP4.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate (CID 67323534) is propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate is Cc1ccccc1CN1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate?
The InChIKey is SRGFRQDGHNRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20(2)32-27(31)25-24(22-10-5-4-6-11-22)13-14-28-26(25)30-17-15-29(16-18-30)19-23-12-8-7-9-21(23)3/h4-14,20H,15-19H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate?
propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 67323534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).