(5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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

C32H36BrN3O5 — CID 23842152

IUPAC(5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1O3)c1ccccc1
InChIInChI=1S/C32H36BrN3O5/c1-5-15-34(22-13-8-7-9-14-22)29(38)24-25-30(39)36(17-18-37)28(32(25)19-23(33)27(24)41-32)31(40)35(16-6-2)26-20(3)11-10-12-21(26)4/h5-14,23-25,27-28,37H,1-2,15-19H2,3-4H3/t23?,24-,25-,27-,28?,32?/m0/s1
InChIKeyLHBKYAAPUNPJBC-OVQVJVFSSA-N
MW622.56 g/mol
LogP3.78
Rot. Bonds10

About (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 23842152) has the molecular formula C32H36BrN3O5 and a molecular weight of 622.56 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 CID23842152
Molecular FormulaC32H36BrN3O5
Molecular Weight622.56 g/mol
Exact Mass621.18
IUPAC Name(5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1O3)c1ccccc1
InChIInChI=1S/C32H36BrN3O5/c1-5-15-34(22-13-8-7-9-14-22)29(38)24-25-30(39)36(17-18-37)28(32(25)19-23(33)27(24)41-32)31(40)35(16-6-2)26-20(3)11-10-12-21(26)4/h5-14,23-25,27-28,37H,1-2,15-19H2,3-4H3/t23?,24-,25-,27-,28?,32?/m0/s1
InChIKeyLHBKYAAPUNPJBC-OVQVJVFSSA-N
XLogP3.78
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23896004
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-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 23870088
(5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23924013
(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-N-pentyl-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 23982104
but-3-enyl (5R,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924075
(5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-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 23755285
ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809952
(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
(5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979891
(1R,2R,5S,6S,7R)-8-bromo-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 23756637
(1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23871495
(1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23785806

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 23842152) is (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1O3)c1ccccc1.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 LHBKYAAPUNPJBC-OVQVJVFSSA-N. The full InChI is InChI=1S/C32H36BrN3O5/c1-5-15-34(22-13-8-7-9-14-22)29(38)24-25-30(39)36(17-18-37)28(32(25)19-23(33)27(24)41-32)31(40)35(16-6-2)26-20(3)11-10-12-21(26)4/h5-14,23-25,27-28,37H,1-2,15-19H2,3-4H3/t23?,24-,25-,27-,28?,32?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 622.56 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-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 23842152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).