[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

C30H35N3O — CID 67175875

IUPAC[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CCC2c2ccccc2)c1
InChIInChI=1S/C30H35N3O/c1-22(31)25-13-8-14-26(19-25)30(34)33-28(15-16-29(33)24-11-6-3-7-12-24)21-32-18-17-27(20-32)23-9-4-2-5-10-23/h2-14,19,22,27-29H,15-18,20-21,31H2,1H3
InChIKeyAZAXFGFJFIDXJC-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.54
Rot. Bonds6

About [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 67175875) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID67175875
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CCC2c2ccccc2)c1
InChIInChI=1S/C30H35N3O/c1-22(31)25-13-8-14-26(19-25)30(34)33-28(15-16-29(33)24-11-6-3-7-12-24)21-32-18-17-27(20-32)23-9-4-2-5-10-23/h2-14,19,22,27-29H,15-18,20-21,31H2,1H3
InChIKeyAZAXFGFJFIDXJC-UHFFFAOYSA-N
XLogP5.54
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 67175875) is [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is CC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CCC2c2ccccc2)c1.
What is the InChIKey of [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AZAXFGFJFIDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-22(31)25-13-8-14-26(19-25)30(34)33-28(15-16-29(33)24-11-6-3-7-12-24)21-32-18-17-27(20-32)23-9-4-2-5-10-23/h2-14,19,22,27-29H,15-18,20-21,31H2,1H3.
What are the key properties of [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 453.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67175875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).