(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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

C29H38ClN3O5 — CID 23783110

IUPAC(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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(CC)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C29H38ClN3O5/c1-6-16-31(5)25(35)22-23-26(36)33(20(8-3)18-34)24(29(23)15-14-28(22,9-4)38-29)27(37)32(17-7-2)21-12-10-19(30)11-13-21/h6-7,10-13,20,22-24,34H,1-2,8-9,14-18H2,3-5H3/t20?,22-,23-,24?,28+,29?/m0/s1
InChIKeyKZYACEUHWAIGRN-PQUOWWCJSA-N
MW544.09 g/mol
LogP3.43
Rot. Bonds11

About (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 23783110) has the molecular formula C29H38ClN3O5 and a molecular weight of 544.09 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 CID23783110
Molecular FormulaC29H38ClN3O5
Molecular Weight544.09 g/mol
Exact Mass543.25
IUPAC Name(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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(CC)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C29H38ClN3O5/c1-6-16-31(5)25(35)22-23-26(36)33(20(8-3)18-34)24(29(23)15-14-28(22,9-4)38-29)27(37)32(17-7-2)21-12-10-19(30)11-13-21/h6-7,10-13,20,22-24,34H,1-2,8-9,14-18H2,3-5H3/t20?,22-,23-,24?,28+,29?/m0/s1
InChIKeyKZYACEUHWAIGRN-PQUOWWCJSA-N
XLogP3.43
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.09
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 with MolForge

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Related Compounds

(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840791
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 23811859
(5R,6S,7S)-2-N-tert-butyl-7-ethyl-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 23868649
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980410
prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895087
(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-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 23783102
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896270
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980462
(5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752232
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 23924548
(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 23840785
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-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 23952055

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 23783110) is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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(CC)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(CC)O3.
What is the InChIKey of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 KZYACEUHWAIGRN-PQUOWWCJSA-N. The full InChI is InChI=1S/C29H38ClN3O5/c1-6-16-31(5)25(35)22-23-26(36)33(20(8-3)18-34)24(29(23)15-14-28(22,9-4)38-29)27(37)32(17-7-2)21-12-10-19(30)11-13-21/h6-7,10-13,20,22-24,34H,1-2,8-9,14-18H2,3-5H3/t20?,22-,23-,24?,28+,29?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 544.09 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-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 23783110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).