(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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

C31H43BrN4O5 — CID 23982232

IUPAC(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C31H43BrN4O5/c1-7-16-33(6)28(38)24-25-29(39)36(20(9-3)19-37)27(31(25)18-23(32)26(24)41-31)30(40)35(17-8-2)22-14-12-21(13-15-22)34(10-4)11-5/h7-8,12-15,20,23-27,37H,1-2,9-11,16-19H2,3-6H3/t20-,23?,24-,25-,26-,27?,31?/m0/s1
InChIKeyYBEQYWXNCSNAJD-JHOBPBFASA-N
MW631.61 g/mol
LogP3.22
Rot. Bonds13

About (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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

(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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 (PubChem CID 23982232) has the molecular formula C31H43BrN4O5 and a molecular weight of 631.61 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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.

Molecular Properties

Compound Name(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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
PubChem CID23982232
Molecular FormulaC31H43BrN4O5
Molecular Weight631.61 g/mol
Exact Mass630.24
IUPAC Name(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C31H43BrN4O5/c1-7-16-33(6)28(38)24-25-29(39)36(20(9-3)19-37)27(31(25)18-23(32)26(24)41-31)30(40)35(17-8-2)22-14-12-21(13-15-22)34(10-4)11-5/h7-8,12-15,20,23-27,37H,1-2,9-11,16-19H2,3-6H3/t20-,23?,24-,25-,26-,27?,31?/m0/s1
InChIKeyYBEQYWXNCSNAJD-JHOBPBFASA-N
XLogP3.22
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23871982
ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894777
(5R,6R,7S)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23896020
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871230
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843154
(5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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 23982237
(5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23782232
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-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 23870471
(5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23782169
(1R,2R,5S,6S,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23927666
pent-4-enyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951858
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785896

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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?
The IUPAC name of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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 23982232) is (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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.
What is the SMILES notation for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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?
The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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 is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1O3.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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?
The InChIKey is YBEQYWXNCSNAJD-JHOBPBFASA-N. The full InChI is InChI=1S/C31H43BrN4O5/c1-7-16-33(6)28(38)24-25-29(39)36(20(9-3)19-37)27(31(25)18-23(32)26(24)41-31)30(40)35(17-8-2)22-14-12-21(13-15-22)34(10-4)11-5/h7-8,12-15,20,23-27,37H,1-2,9-11,16-19H2,3-6H3/t20-,23?,24-,25-,26-,27?,31?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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?
(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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 has a molecular weight of 631.61 g/mol, XLogP of 3.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-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 is sourced from PubChem (CID 23982232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).