N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne

C32H42FN3O5 — CID 145070858

IUPACN-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne
SMILESC#CC.C=C(NC(=O)CC)C(O)N(C)Cc1c(C=O)cccc1OCc1cccc(CN2CC(C)OC(C)C2)c1F
InChIInChI=1S/C29H38FN3O5.C3H4/c1-6-27(35)31-21(4)29(36)32(5)16-25-23(17-34)10-8-12-26(25)37-18-24-11-7-9-22(28(24)30)15-33-13-19(2)38-20(3)14-33;1-3-2/h7-12,17,19-20,29,36H,4,6,13-16,18H2,1-3,5H3,(H,31,35);1H,2H3
InChIKeySLXIWLJRWRYUPP-UHFFFAOYSA-N
MW567.70 g/mol
LogP4.26
Rot. Bonds12

About N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne

N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne (PubChem CID 145070858) has the molecular formula C32H42FN3O5 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne.

Molecular Properties

Compound NameN-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne
PubChem CID145070858
Molecular FormulaC32H42FN3O5
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC NameN-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne
SMILESC#CC.C=C(NC(=O)CC)C(O)N(C)Cc1c(C=O)cccc1OCc1cccc(CN2CC(C)OC(C)C2)c1F
InChIInChI=1S/C29H38FN3O5.C3H4/c1-6-27(35)31-21(4)29(36)32(5)16-25-23(17-34)10-8-12-26(25)37-18-24-11-7-9-22(28(24)30)15-33-13-19(2)38-20(3)14-33;1-3-2/h7-12,17,19-20,29,36H,4,6,13-16,18H2,1-3,5H3,(H,31,35);1H,2H3
InChIKeySLXIWLJRWRYUPP-UHFFFAOYSA-N
XLogP4.26
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne?
The IUPAC name of N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne (CID 145070858) is N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne.
What is the SMILES notation for N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne?
The canonical SMILES for N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne is C#CC.C=C(NC(=O)CC)C(O)N(C)Cc1c(C=O)cccc1OCc1cccc(CN2CC(C)OC(C)C2)c1F.
What is the InChIKey of N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne?
The InChIKey is SLXIWLJRWRYUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5.C3H4/c1-6-27(35)31-21(4)29(36)32(5)16-25-23(17-34)10-8-12-26(25)37-18-24-11-7-9-22(28(24)30)15-33-13-19(2)38-20(3)14-33;1-3-2/h7-12,17,19-20,29,36H,4,6,13-16,18H2,1-3,5H3,(H,31,35);1H,2H3.
What are the key properties of N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne?
N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne has a molecular weight of 567.70 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne is sourced from PubChem (CID 145070858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).