2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid

C29H32FN3O5 — CID 155379335

IUPAC2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(=O)O)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H32FN3O5/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)32-29(36)27-15-33(10-11-38-27)16-28(34)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyASHICRFVFNIHHV-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.97
Rot. Bonds8

About 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid

2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid (PubChem CID 155379335) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid
PubChem CID155379335
Molecular FormulaC29H32FN3O5
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(=O)O)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H32FN3O5/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)32-29(36)27-15-33(10-11-38-27)16-28(34)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyASHICRFVFNIHHV-UHFFFAOYSA-N
XLogP3.97
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid (CID 155379335) is 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(=O)O)CCO4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid?
The InChIKey is ASHICRFVFNIHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)32-29(36)27-15-33(10-11-38-27)16-28(34)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid?
2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid is sourced from PubChem (CID 155379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).