N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

C32H40FN5O4 — CID 171646136

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3ccc(C(=O)N4CCOC[C@@H]4C)cc23)cc1F
InChIInChI=1S/C24H25FN2O3.C8H15N3O/c1-4-17-11-15(2)23(13-20(17)25)30-22-7-8-26-21-6-5-18(12-19(21)22)24(28)27-9-10-29-14-16(27)3;1-8(2,3)11-5-7(4-9)10-6-12/h5-8,11-13,16H,4,9-10,14H2,1-3H3;4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+/t16-;/m0./s1
InChIKeyPTQDMCHJUVXAKW-JFFAISHYSA-N
MW577.70 g/mol
LogP5.30
Rot. Bonds7

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 171646136) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID171646136
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3ccc(C(=O)N4CCOC[C@@H]4C)cc23)cc1F
InChIInChI=1S/C24H25FN2O3.C8H15N3O/c1-4-17-11-15(2)23(13-20(17)25)30-22-7-8-26-21-6-5-18(12-19(21)22)24(28)27-9-10-29-14-16(27)3;1-8(2,3)11-5-7(4-9)10-6-12/h5-8,11-13,16H,4,9-10,14H2,1-3H3;4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+/t16-;/m0./s1
InChIKeyPTQDMCHJUVXAKW-JFFAISHYSA-N
XLogP5.30
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone 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-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 171646136) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is CC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3ccc(C(=O)N4CCOC[C@@H]4C)cc23)cc1F.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is PTQDMCHJUVXAKW-JFFAISHYSA-N. The full InChI is InChI=1S/C24H25FN2O3.C8H15N3O/c1-4-17-11-15(2)23(13-20(17)25)30-22-7-8-26-21-6-5-18(12-19(21)22)24(28)27-9-10-29-14-16(27)3;1-8(2,3)11-5-7(4-9)10-6-12/h5-8,11-13,16H,4,9-10,14H2,1-3H3;4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+/t16-;/m0./s1.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 577.70 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 171646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).