3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C29H31N3O2 — CID 10623566

IUPAC3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(OCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-4-24(21-13-7-5-8-14-21)31-29(33)26-23-17-11-12-18-25(23)30-27(22-15-9-6-10-16-22)28(26)34-20-19-32(2)3/h5-18,24H,4,19-20H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyOURRYXSKJSYVBU-DEOSSOPVSA-N
MW453.59 g/mol
LogP5.72
Rot. Bonds9

About 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 10623566) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID10623566
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(OCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-4-24(21-13-7-5-8-14-21)31-29(33)26-23-17-11-12-18-25(23)30-27(22-15-9-6-10-16-22)28(26)34-20-19-32(2)3/h5-18,24H,4,19-20H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyOURRYXSKJSYVBU-DEOSSOPVSA-N
XLogP5.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 10623566) is 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(OCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is OURRYXSKJSYVBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-24(21-13-7-5-8-14-21)31-29(33)26-23-17-11-12-18-25(23)30-27(22-15-9-6-10-16-22)28(26)34-20-19-32(2)3/h5-18,24H,4,19-20H2,1-3H3,(H,31,33)/t24-/m0/s1.
What are the key properties of 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 10623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).