(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H37BrClN3O5 — CID 23981913

IUPAC(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C29H37BrClN3O5/c1-4-13-32(14-5-2)26(36)22-23-27(37)34(16-9-10-17-35)25(29(23)18-19(30)24(22)39-29)28(38)33(15-6-3)21-12-8-7-11-20(21)31/h4,6-8,11-12,19,22-25,35H,1,3,5,9-10,13-18H2,2H3/t19?,22-,23+,24-,25?,29?/m1/s1
InChIKeyWJHIRJDPSHDLLC-JVHOPRNQSA-N
MW622.99 g/mol
LogP3.80
Rot. Bonds13

About (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981913) has the molecular formula C29H37BrClN3O5 and a molecular weight of 622.99 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981913
Molecular FormulaC29H37BrClN3O5
Molecular Weight622.99 g/mol
Exact Mass621.16
IUPAC Name(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C29H37BrClN3O5/c1-4-13-32(14-5-2)26(36)22-23-27(37)34(16-9-10-17-35)25(29(23)18-19(30)24(22)39-29)28(38)33(15-6-3)21-12-8-7-11-20(21)31/h4,6-8,11-12,19,22-25,35H,1,3,5,9-10,13-18H2,2H3/t19?,22-,23+,24-,25?,29?/m1/s1
InChIKeyWJHIRJDPSHDLLC-JVHOPRNQSA-N
XLogP3.80
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.99
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813323
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926485
(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
(5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982238
(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,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
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926494
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753081
(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
(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870340
(5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813575
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755316

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981913) is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WJHIRJDPSHDLLC-JVHOPRNQSA-N. The full InChI is InChI=1S/C29H37BrClN3O5/c1-4-13-32(14-5-2)26(36)22-23-27(37)34(16-9-10-17-35)25(29(23)18-19(30)24(22)39-29)28(38)33(15-6-3)21-12-8-7-11-20(21)31/h4,6-8,11-12,19,22-25,35H,1,3,5,9-10,13-18H2,2H3/t19?,22-,23+,24-,25?,29?/m1/s1.
What are the key properties of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 622.99 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).