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

C23H32N4O3 — CID 52945489

IUPAC2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
SMILESCC[C@H]1COCCN1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1
InChIInChI=1S/C23H32N4O3/c1-3-16-14-29-11-10-27(16)23-25-21-19(8-5-9-20(21)30-23)22(28)24-15-12-17-6-4-7-18(13-15)26(17)2/h5,8-9,15-18H,3-4,6-7,10-14H2,1-2H3,(H,24,28)/t16-,17+,18+/m0/s1
InChIKeyQFWHMNCBGAIEHD-RCCFBDPRSA-N
MW412.53 g/mol
LogP3.19
Rot. Bonds4

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

2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 52945489) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
PubChem CID52945489
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
SMILESCC[C@H]1COCCN1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1
InChIInChI=1S/C23H32N4O3/c1-3-16-14-29-11-10-27(16)23-25-21-19(8-5-9-20(21)30-23)22(28)24-15-12-17-6-4-7-18(13-15)26(17)2/h5,8-9,15-18H,3-4,6-7,10-14H2,1-2H3,(H,24,28)/t16-,17+,18+/m0/s1
InChIKeyQFWHMNCBGAIEHD-RCCFBDPRSA-N
XLogP3.19
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide (CID 52945489) is 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide is CC[C@H]1COCCN1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1.
What is the InChIKey of 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is QFWHMNCBGAIEHD-RCCFBDPRSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-16-14-29-11-10-27(16)23-25-21-19(8-5-9-20(21)30-23)22(28)24-15-12-17-6-4-7-18(13-15)26(17)2/h5,8-9,15-18H,3-4,6-7,10-14H2,1-2H3,(H,24,28)/t16-,17+,18+/m0/s1.
What are the key properties of 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide?
2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52945489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).