propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

C27H37ClN4O2 — CID 77266784

IUPACpropan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(C1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C27H37ClN4O2/c1-5-32(22-10-14-30(15-11-22)23-8-6-7-21(28)17-23)24-12-16-31(18-24)26-25(20(4)9-13-29-26)27(33)34-19(2)3/h6-9,13,17,19,22,24H,5,10-12,14-16,18H2,1-4H3
InChIKeyVFZXFXZDCGREAN-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.18
Rot. Bonds7

About propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (PubChem CID 77266784) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
PubChem CID77266784
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Namepropan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(C1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C27H37ClN4O2/c1-5-32(22-10-14-30(15-11-22)23-8-6-7-21(28)17-23)24-12-16-31(18-24)26-25(20(4)9-13-29-26)27(33)34-19(2)3/h6-9,13,17,19,22,24H,5,10-12,14-16,18H2,1-4H3
InChIKeyVFZXFXZDCGREAN-UHFFFAOYSA-N
XLogP5.18
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (CID 77266784) is propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is CCN(C1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is VFZXFXZDCGREAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-5-32(22-10-14-30(15-11-22)23-8-6-7-21(28)17-23)24-12-16-31(18-24)26-25(20(4)9-13-29-26)27(33)34-19(2)3/h6-9,13,17,19,22,24H,5,10-12,14-16,18H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 485.07 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[[1-(3-chlorophenyl)piperidin-4-yl]-ethylamino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 77266784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).