propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate

C29H35N3O2 — CID 71233136

IUPACpropan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate
SMILESCCN(Cc1ccc(C)cc1)[C@@H]1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H35N3O2/c1-5-31(19-23-13-11-22(4)12-14-23)25-16-18-32(20-25)28-27(29(33)34-21(2)3)26(15-17-30-28)24-9-7-6-8-10-24/h6-15,17,21,25H,5,16,18-20H2,1-4H3/t25-/m1/s1
InChIKeyQVSDCLZTRBKYDS-RUZDIDTESA-N
MW457.62 g/mol
LogP5.72
Rot. Bonds8

About propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate (PubChem CID 71233136) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate
PubChem CID71233136
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Namepropan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate
SMILESCCN(Cc1ccc(C)cc1)[C@@H]1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H35N3O2/c1-5-31(19-23-13-11-22(4)12-14-23)25-16-18-32(20-25)28-27(29(33)34-21(2)3)26(15-17-30-28)24-9-7-6-8-10-24/h6-15,17,21,25H,5,16,18-20H2,1-4H3/t25-/m1/s1
InChIKeyQVSDCLZTRBKYDS-RUZDIDTESA-N
XLogP5.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.72
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-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate (CID 71233136) is propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate is CCN(Cc1ccc(C)cc1)[C@@H]1CCN(c2nccc(-c3ccccc3)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate?
The InChIKey is QVSDCLZTRBKYDS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N3O2/c1-5-31(19-23-13-11-22(4)12-14-23)25-16-18-32(20-25)28-27(29(33)34-21(2)3)26(15-17-30-28)24-9-7-6-8-10-24/h6-15,17,21,25H,5,16,18-20H2,1-4H3/t25-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate?
propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 71233136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).