2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide

C22H30N4O4 — CID 58085775

IUPAC2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
SMILESC[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3CC4COCC(C3)N4C)cccc2o1
InChIInChI=1S/C22H30N4O4/c1-13-9-28-10-14(2)26(13)22-24-20-18(5-4-6-19(20)30-22)21(27)23-15-7-16-11-29-12-17(8-15)25(16)3/h4-6,13-17H,7-12H2,1-3H3,(H,23,27)/t13-,14-,15?,16?,17?/m0/s1
InChIKeyRRQQIHYFGNHTEA-PENGNTFPSA-N
MW414.51 g/mol
LogP2.03
Rot. Bonds3

About 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide

2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 58085775) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID58085775
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
SMILESC[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3CC4COCC(C3)N4C)cccc2o1
InChIInChI=1S/C22H30N4O4/c1-13-9-28-10-14(2)26(13)22-24-20-18(5-4-6-19(20)30-22)21(27)23-15-7-16-11-29-12-17(8-15)25(16)3/h4-6,13-17H,7-12H2,1-3H3,(H,23,27)/t13-,14-,15?,16?,17?/m0/s1
InChIKeyRRQQIHYFGNHTEA-PENGNTFPSA-N
XLogP2.03
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide (CID 58085775) is 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide is C[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3CC4COCC(C3)N4C)cccc2o1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is RRQQIHYFGNHTEA-PENGNTFPSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13-9-28-10-14(2)26(13)22-24-20-18(5-4-6-19(20)30-22)21(27)23-15-7-16-11-29-12-17(8-15)25(16)3/h4-6,13-17H,7-12H2,1-3H3,(H,23,27)/t13-,14-,15?,16?,17?/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide?
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 58085775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).