(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide

C25H26FN5O3 — CID 169130454

IUPAC(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide
SMILESCOc1cc(-c2ccccc2)nc2c(F)c(/C(N)=C(C(N)=O)/C(N)=N/C3CC(C)(O)C3)ccc12
InChIInChI=1S/C25H26FN5O3/c1-25(33)11-14(12-25)30-23(28)19(24(29)32)21(27)16-9-8-15-18(34-2)10-17(31-22(15)20(16)26)13-6-4-3-5-7-13/h3-10,14,33H,11-12,27H2,1-2H3,(H2,28,30)(H2,29,32)/b21-19+
InChIKeyCUPBFVPMDKBFFW-XUTLUUPISA-N
MW463.51 g/mol
LogP2.48
Rot. Bonds6

About (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide

(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide (PubChem CID 169130454) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide
PubChem CID169130454
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide
SMILESCOc1cc(-c2ccccc2)nc2c(F)c(/C(N)=C(C(N)=O)/C(N)=N/C3CC(C)(O)C3)ccc12
InChIInChI=1S/C25H26FN5O3/c1-25(33)11-14(12-25)30-23(28)19(24(29)32)21(27)16-9-8-15-18(34-2)10-17(31-22(15)20(16)26)13-6-4-3-5-7-13/h3-10,14,33H,11-12,27H2,1-2H3,(H2,28,30)(H2,29,32)/b21-19+
InChIKeyCUPBFVPMDKBFFW-XUTLUUPISA-N
XLogP2.48
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130519
(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide
CID 169130634
4,7,8-trimethoxy-2-phenylquinoline
CID 20743676
5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile
CID 169130464
6-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl chloride
CID 169130449
7-bromo-4-ethoxy-8-fluoro-2-phenylquinoline
CID 169130530
5-amino-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carboxamide
CID 169130763
(2-methoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 1128700
N-[4-(2-amino-2-oxoethoxy)-2-phenylquinolin-6-yl]-3,4,5-trimethoxybenzamide
CID 53113500
4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
CID 70909545
2-[(6-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130430
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide (CID 169130454) is (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide is COc1cc(-c2ccccc2)nc2c(F)c(/C(N)=C(C(N)=O)/C(N)=N/C3CC(C)(O)C3)ccc12.
What is the InChIKey of (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide?
The InChIKey is CUPBFVPMDKBFFW-XUTLUUPISA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-25(33)11-14(12-25)30-23(28)19(24(29)32)21(27)16-9-8-15-18(34-2)10-17(31-22(15)20(16)26)13-6-4-3-5-7-13/h3-10,14,33H,11-12,27H2,1-2H3,(H2,28,30)(H2,29,32)/b21-19+.
What are the key properties of (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide?
(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide has a molecular weight of 463.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 169130454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).