N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide

C25H25N3O2 — CID 177181901

IUPACN-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC1CN(C(=O)c2cccc3cccnc23)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H25N3O2/c1-3-23(29)27(2)15-20-16-28(17-22(20)18-9-5-4-6-10-18)25(30)21-13-7-11-19-12-8-14-26-24(19)21/h3-14,20,22H,1,15-17H2,2H3/t20?,22-/m1/s1
InChIKeyJROVNKAAFMYWDB-LWMIZPGFSA-N
MW399.49 g/mol
LogP3.73
Rot. Bonds5

About N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide

N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 177181901) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID177181901
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC NameN-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC1CN(C(=O)c2cccc3cccnc23)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H25N3O2/c1-3-23(29)27(2)15-20-16-28(17-22(20)18-9-5-4-6-10-18)25(30)21-13-7-11-19-12-8-14-26-24(19)21/h3-14,20,22H,1,15-17H2,2H3/t20?,22-/m1/s1
InChIKeyJROVNKAAFMYWDB-LWMIZPGFSA-N
XLogP3.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide (CID 177181901) is N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide is C=CC(=O)N(C)CC1CN(C(=O)c2cccc3cccnc23)C[C@@H]1c1ccccc1.
What is the InChIKey of N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is JROVNKAAFMYWDB-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-3-23(29)27(2)15-20-16-28(17-22(20)18-9-5-4-6-10-18)25(30)21-13-7-11-19-12-8-14-26-24(19)21/h3-14,20,22H,1,15-17H2,2H3/t20?,22-/m1/s1.
What are the key properties of N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 399.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(4S)-4-phenyl-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 177181901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).