ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H34N2O6 — CID 23751822

IUPACethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C28H34N2O6/c1-4-35-26(34)22-21-25(33)30(13-7-8-14-31)23(28(21)16-17(2)27(22,3)36-28)24(32)29-20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,21-23,31H,4,7-8,13-14,16H2,1-3H3,(H,29,32)/t17?,21-,22+,23?,27-,28?/m0/s1
InChIKeyNTKVTVALPNKTNZ-PKSZYSDUSA-N
MW494.59 g/mol
LogP3.12
Rot. Bonds8

About ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751822) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751822
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nameethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C28H34N2O6/c1-4-35-26(34)22-21-25(33)30(13-7-8-14-31)23(28(21)16-17(2)27(22,3)36-28)24(32)29-20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,21-23,31H,4,7-8,13-14,16H2,1-3H3,(H,29,32)/t17?,21-,22+,23?,27-,28?/m0/s1
InChIKeyNTKVTVALPNKTNZ-PKSZYSDUSA-N
XLogP3.12
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922777
(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784647
(5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982060
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866899
ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950528
ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809938
ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751829
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926345
(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782572
(5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980674
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898290
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755149

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751822) is ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3.
What is the InChIKey of ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is NTKVTVALPNKTNZ-PKSZYSDUSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-4-35-26(34)22-21-25(33)30(13-7-8-14-31)23(28(21)16-17(2)27(22,3)36-28)24(32)29-20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,21-23,31H,4,7-8,13-14,16H2,1-3H3,(H,29,32)/t17?,21-,22+,23?,27-,28?/m0/s1.
What are the key properties of ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).