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

C24H24N4O3 — CID 160604116

IUPACN-[3-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)c(OC)c1
InChIInChI=1S/C24H24N4O3/c1-3-23(29)26-18-8-9-19(21(13-18)31-2)24(30)28-11-10-16(15-28)12-22-25-14-17-6-4-5-7-20(17)27-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,26,29)/t16-/m0/s1
InChIKeySVWJAILBPGDVPH-INIZCTEOSA-N
MW416.48 g/mol
LogP3.47
Rot. Bonds6

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

N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 160604116) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID160604116
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[3-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)c(OC)c1
InChIInChI=1S/C24H24N4O3/c1-3-23(29)26-18-8-9-19(21(13-18)31-2)24(30)28-11-10-16(15-28)12-22-25-14-17-6-4-5-7-20(17)27-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,26,29)/t16-/m0/s1
InChIKeySVWJAILBPGDVPH-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'}

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Related Compounds

4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
CID 156626157
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
CID 159441023
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150080961
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 160657248
N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150337889

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 160604116) is N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-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)c(OC)c1.
What is the InChIKey of N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is SVWJAILBPGDVPH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-23(29)26-18-8-9-19(21(13-18)31-2)24(30)28-11-10-16(15-28)12-22-25-14-17-6-4-5-7-20(17)27-22/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-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-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 160604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).