[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone

C30H40N4O2 — CID 67386788

IUPAC[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCNC(C)C1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1
InChIInChI=1S/C30H40N4O2/c1-21(31-2)26-14-9-15-27(32-26)29(35)34-20-25(23-12-7-4-8-13-23)18-28(34)30(36)33-17-16-24(19-33)22-10-5-3-6-11-22/h3-8,10-13,21,24-28,31-32H,9,14-20H2,1-2H3/t21?,24-,25-,26?,27?,28-/m0/s1
InChIKeyGKILKCVIVQNCBQ-CJMKTTAGSA-N
MW488.68 g/mol
LogP3.51
Rot. Bonds6

About [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone

[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone (PubChem CID 67386788) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
PubChem CID67386788
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCNC(C)C1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1
InChIInChI=1S/C30H40N4O2/c1-21(31-2)26-14-9-15-27(32-26)29(35)34-20-25(23-12-7-4-8-13-23)18-28(34)30(36)33-17-16-24(19-33)22-10-5-3-6-11-22/h3-8,10-13,21,24-28,31-32H,9,14-20H2,1-2H3/t21?,24-,25-,26?,27?,28-/m0/s1
InChIKeyGKILKCVIVQNCBQ-CJMKTTAGSA-N
XLogP3.51
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone (CID 67386788) is [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone is CNC(C)C1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1.
What is the InChIKey of [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The InChIKey is GKILKCVIVQNCBQ-CJMKTTAGSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-21(31-2)26-14-9-15-27(32-26)29(35)34-20-25(23-12-7-4-8-13-23)18-28(34)30(36)33-17-16-24(19-33)22-10-5-3-6-11-22/h3-8,10-13,21,24-28,31-32H,9,14-20H2,1-2H3/t21?,24-,25-,26?,27?,28-/m0/s1.
What are the key properties of [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone has a molecular weight of 488.68 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67386788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).