N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C25H36N2O5 — CID 124991855

IUPACN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC)ccc1OCC(N)=O
InChIInChI=1S/C25H36N2O5/c1-5-21(29)27-23-24(3,4)16-12-17-22(31-10-9-25(17,23)13-16)15-7-8-18(32-14-20(26)28)19(11-15)30-6-2/h7-8,11,16-17,22-23H,5-6,9-10,12-14H2,1-4H3,(H2,26,28)(H,27,29)/t16-,17-,22-,23+,25-/m1/s1
InChIKeyPMBZXMBEOSLMSM-WJAONEGPSA-N
MW444.57 g/mol
LogP3.36
Rot. Bonds8

About N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124991855) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124991855
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC)ccc1OCC(N)=O
InChIInChI=1S/C25H36N2O5/c1-5-21(29)27-23-24(3,4)16-12-17-22(31-10-9-25(17,23)13-16)15-7-8-18(32-14-20(26)28)19(11-15)30-6-2/h7-8,11,16-17,22-23H,5-6,9-10,12-14H2,1-4H3,(H2,26,28)(H,27,29)/t16-,17-,22-,23+,25-/m1/s1
InChIKeyPMBZXMBEOSLMSM-WJAONEGPSA-N
XLogP3.36
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

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Related Compounds

N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124942670
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110135043
N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125012125
N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124998116
N-[(5S,6S,8R,10S)-5-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 155984033
N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134381
N-[(5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134334
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124976363
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124968614
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124947196

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124991855) is N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC)ccc1OCC(N)=O.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is PMBZXMBEOSLMSM-WJAONEGPSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-5-21(29)27-23-24(3,4)16-12-17-22(31-10-9-25(17,23)13-16)15-7-8-18(32-14-20(26)28)19(11-15)30-6-2/h7-8,11,16-17,22-23H,5-6,9-10,12-14H2,1-4H3,(H2,26,28)(H,27,29)/t16-,17-,22-,23+,25-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 444.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124991855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).