N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C24H24N4O3 — CID 157340281

IUPACN-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC
InChIInChI=1S/C24H24N4O3/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29)/t16-/m0/s1
InChIKeyBYPPWDSLTDIDEP-INIZCTEOSA-N
MW416.48 g/mol
LogP3.47
Rot. Bonds6

About N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 157340281) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID157340281
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC
InChIInChI=1S/C24H24N4O3/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29)/t16-/m0/s1
InChIKeyBYPPWDSLTDIDEP-INIZCTEOSA-N
XLogP3.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]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-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 157340281) is N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC.
What is the InChIKey of N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is BYPPWDSLTDIDEP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 416.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 157340281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).