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

C24H23N3O2 — CID 158078331

IUPACN-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc4ccccc4cn3)C2)cc1
InChIInChI=1S/C24H23N3O2/c1-2-23(28)26-21-9-7-18(8-10-21)24(29)27-12-11-17(16-27)13-22-14-19-5-3-4-6-20(19)15-25-22/h2-10,14-15,17H,1,11-13,16H2,(H,26,28)/t17-/m0/s1
InChIKeyFMQHVJBVEBTNJI-KRWDZBQOSA-N
MW385.47 g/mol
LogP4.06
Rot. Bonds5

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

N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 158078331) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID158078331
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC NameN-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc4ccccc4cn3)C2)cc1
InChIInChI=1S/C24H23N3O2/c1-2-23(28)26-21-9-7-18(8-10-21)24(29)27-12-11-17(16-27)13-22-14-19-5-3-4-6-20(19)15-25-22/h2-10,14-15,17H,1,11-13,16H2,(H,26,28)/t17-/m0/s1
InChIKeyFMQHVJBVEBTNJI-KRWDZBQOSA-N
XLogP4.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
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-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
CID 159441023
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
(4-methylphenyl)-[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methanone
CID 130315755
N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
CID 166408583
N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150337889
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 158078331) is N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc4ccccc4cn3)C2)cc1.
What is the InChIKey of N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is FMQHVJBVEBTNJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-2-23(28)26-21-9-7-18(8-10-21)24(29)27-12-11-17(16-27)13-22-14-19-5-3-4-6-20(19)15-25-22/h2-10,14-15,17H,1,11-13,16H2,(H,26,28)/t17-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158078331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).