N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide

C22H31N3O5 — CID 6667457

IUPACN-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CC2CCC1C2)c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C22H31N3O5/c26-13-20(22(29)23-19-10-14-1-2-16(19)7-14)24-21(28)17-8-15(9-18(27)11-17)12-25-3-5-30-6-4-25/h8-9,11,14,16,19-20,26-27H,1-7,10,12-13H2,(H,23,29)(H,24,28)/t14?,16?,19?,20-/m0/s1
InChIKeyWKPDLJOKTQTRGI-XOABIFLLSA-N
MW417.51 g/mol
LogP0.62
Rot. Bonds7

About N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide

N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide (PubChem CID 6667457) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
PubChem CID6667457
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC NameN-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CC2CCC1C2)c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C22H31N3O5/c26-13-20(22(29)23-19-10-14-1-2-16(19)7-14)24-21(28)17-8-15(9-18(27)11-17)12-25-3-5-30-6-4-25/h8-9,11,14,16,19-20,26-27H,1-7,10,12-13H2,(H,23,29)(H,24,28)/t14?,16?,19?,20-/m0/s1
InChIKeyWKPDLJOKTQTRGI-XOABIFLLSA-N
XLogP0.62
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-5-(morpholin-4-ylmethyl)benzamide
CID 6667380
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-carboxamide
CID 6667462
3-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]-5-(morpholin-4-ylmethyl)benzamide
CID 6723161
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
CID 4160067
(2S)-N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-[(2-pyridin-4-ylacetyl)amino]propanamide
CID 6724752
N-[1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 3345388
N-[1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 3544775
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724674
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 98112476
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 6723490
N-(2-bicyclo[2.2.1]heptanyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283519
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-(3-phenylprop-2-enoylamino)propanamide
CID 4685068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide (CID 6667457) is N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide is O=C(N[C@@H](CO)C(=O)NC1CC2CCC1C2)c1cc(O)cc(CN2CCOCC2)c1.
What is the InChIKey of N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The InChIKey is WKPDLJOKTQTRGI-XOABIFLLSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-13-20(22(29)23-19-10-14-1-2-16(19)7-14)24-21(28)17-8-15(9-18(27)11-17)12-25-3-5-30-6-4-25/h8-9,11,14,16,19-20,26-27H,1-7,10,12-13H2,(H,23,29)(H,24,28)/t14?,16?,19?,20-/m0/s1.
What are the key properties of N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 6667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).