2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide

C31H35N3O5 — CID 166570954

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2C3)C[C@H](C)O1
InChIInChI=1S/C31H35N3O5/c1-20-17-33(18-21(2)38-20)19-30(36)32-25-7-6-22-14-28-23(12-24(22)13-25)4-3-5-27(28)29-15-26(35)16-31(39-29)34-8-10-37-11-9-34/h3-7,13,15-16,20-21H,8-12,14,17-19H2,1-2H3,(H,32,36)/t20-,21+
InChIKeyIHNHVWRUCWYTEP-OYRHEFFESA-N
MW529.64 g/mol
LogP3.69
Rot. Bonds5

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide (PubChem CID 166570954) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide
PubChem CID166570954
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2C3)C[C@H](C)O1
InChIInChI=1S/C31H35N3O5/c1-20-17-33(18-21(2)38-20)19-30(36)32-25-7-6-22-14-28-23(12-24(22)13-25)4-3-5-27(28)29-15-26(35)16-31(39-29)34-8-10-37-11-9-34/h3-7,13,15-16,20-21H,8-12,14,17-19H2,1-2H3,(H,32,36)/t20-,21+
InChIKeyIHNHVWRUCWYTEP-OYRHEFFESA-N
XLogP3.69
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
CID 89223086
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide;3-(4-methylpiperazin-1-yl)-N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]propanamide;3-(4-methylpiperazin-1-yl)-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]propanamide;N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanamide
CID 162205785
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2125723
2-[(2S)-2-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
CID 68758201
2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
CID 162662085
2-(2,6-dimethylmorpholin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 6465799
2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one
CID 153343108
3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-N-ethylbenzamide
CID 47010706
2-(4-methylpiperazin-1-yl)-N-[1-(2-morpholin-4-yl-4-oxochromen-8-yl)-9H-fluoren-4-yl]acetamide
CID 59335360
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)acetamide
CID 703778
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methylphenyl)propanamide
CID 771759
N-(3-bromo-4-methylphenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899342

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide (CID 166570954) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide is C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2C3)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide?
The InChIKey is IHNHVWRUCWYTEP-OYRHEFFESA-N. The full InChI is InChI=1S/C31H35N3O5/c1-20-17-33(18-21(2)38-20)19-30(36)32-25-7-6-22-14-28-23(12-24(22)13-25)4-3-5-27(28)29-15-26(35)16-31(39-29)34-8-10-37-11-9-34/h3-7,13,15-16,20-21H,8-12,14,17-19H2,1-2H3,(H,32,36)/t20-,21+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide is sourced from PubChem (CID 166570954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).