(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H39N3O5 — CID 23868604

IUPAC(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)c2c(C)cccc2C)N(CCCO)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C33H39N3O5/c1-5-18-34(24-14-8-7-9-15-24)30(38)26-25-16-17-33(41-25)27(26)31(39)36(20-11-21-37)29(33)32(40)35(19-6-2)28-22(3)12-10-13-23(28)4/h5-10,12-15,25-27,29,37H,1-2,11,16-21H2,3-4H3/t25-,26+,27-,29?,33?/m0/s1
InChIKeyIIFCPPWMNUBSRB-XJJHNTAUSA-N
MW557.69 g/mol
LogP3.80
Rot. Bonds11

About (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868604) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23868604
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)c2c(C)cccc2C)N(CCCO)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C33H39N3O5/c1-5-18-34(24-14-8-7-9-15-24)30(38)26-25-16-17-33(41-25)27(26)31(39)36(20-11-21-37)29(33)32(40)35(19-6-2)28-22(3)12-10-13-23(28)4/h5-10,12-15,25-27,29,37H,1-2,11,16-21H2,3-4H3/t25-,26+,27-,29?,33?/m0/s1
InChIKeyIIFCPPWMNUBSRB-XJJHNTAUSA-N
XLogP3.80
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753844
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896393
ethyl (1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23954977
(5R,6S,7S)-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896362
(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840198
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840590
(5R,6S,7S)-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23810482
(5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23894896
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782750
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924454
(5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783042
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952968

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868604) is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)c2c(C)cccc2C)N(CCCO)C(=O)[C@H]13)c1ccccc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is IIFCPPWMNUBSRB-XJJHNTAUSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-5-18-34(24-14-8-7-9-15-24)30(38)26-25-16-17-33(41-25)27(26)31(39)36(20-11-21-37)29(33)32(40)35(19-6-2)28-22(3)12-10-13-23(28)4/h5-10,12-15,25-27,29,37H,1-2,11,16-21H2,3-4H3/t25-,26+,27-,29?,33?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 557.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).