(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide

C22H31N3O3 — CID 22175264

IUPAC(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(/C=C/C(N)=O)cc12
InChIInChI=1S/C22H31N3O3/c1-5-6-11-28-20-17-12-15(8-10-19(24)26)7-9-16(17)21(27)25(18(20)13-23)14-22(2,3)4/h7-10,12H,5-6,11,13-14,23H2,1-4H3,(H2,24,26)/b10-8+
InChIKeyFVYIIXRDDPFAPL-CSKARUKUSA-N
MW385.51 g/mol
LogP3.18
Rot. Bonds8

About (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide

(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide (PubChem CID 22175264) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
PubChem CID22175264
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(/C=C/C(N)=O)cc12
InChIInChI=1S/C22H31N3O3/c1-5-6-11-28-20-17-12-15(8-10-19(24)26)7-9-16(17)21(27)25(18(20)13-23)14-22(2,3)4/h7-10,12H,5-6,11,13-14,23H2,1-4H3,(H2,24,26)/b10-8+
InChIKeyFVYIIXRDDPFAPL-CSKARUKUSA-N
XLogP3.18
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide with MolForge

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Related Compounds

2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
CID 22176362
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one;hydrochloride
CID 22175316
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
CID 22175737
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856
[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799509
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
CID 22175348
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175967
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175730
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
CID 22175222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide (CID 22175264) is (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(/C=C/C(N)=O)cc12.
What is the InChIKey of (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
The InChIKey is FVYIIXRDDPFAPL-CSKARUKUSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-6-11-28-20-17-12-15(8-10-19(24)26)7-9-16(17)21(27)25(18(20)13-23)14-22(2,3)4/h7-10,12H,5-6,11,13-14,23H2,1-4H3,(H2,24,26)/b10-8+.
What are the key properties of (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 22175264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).