(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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

C25H39N3O5 — CID 23926538

IUPAC(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C25H39N3O5/c1-9-11-26(8)21(30)18-19-22(31)28(17(6)14-29)20(23(32)27(12-10-2)15(3)4)25(19)13-16(5)24(18,7)33-25/h9-10,15-20,29H,1-2,11-14H2,3-8H3/t16?,17-,18+,19+,20?,24-,25?/m1/s1
InChIKeyHBXWFUUJKMQCOJ-OHEBFHCTSA-N
MW461.60 g/mol
LogP1.45
Rot. Bonds9

About (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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

(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 (PubChem CID 23926538) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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.

Molecular Properties

Compound Name(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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
PubChem CID23926538
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C25H39N3O5/c1-9-11-26(8)21(30)18-19-22(31)28(17(6)14-29)20(23(32)27(12-10-2)15(3)4)25(19)13-16(5)24(18,7)33-25/h9-10,15-20,29H,1-2,11-14H2,3-8H3/t16?,17-,18+,19+,20?,24-,25?/m1/s1
InChIKeyHBXWFUUJKMQCOJ-OHEBFHCTSA-N
XLogP1.45
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 with MolForge

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Related Compounds

(5R,6R,7R)-3-(2-hydroxyethyl)-6-N,7,8-trimethyl-4-oxo-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 23784553
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-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 23926259
ethyl (5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950616
(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951763
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784329
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755106
pent-4-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895911
(5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-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 23982361
(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-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 25092852
(5R,6R,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784602
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784582
(5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 23784659

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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?
The IUPAC name of (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 23926538) is (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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.
What is the SMILES notation for (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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?
The canonical SMILES for (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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?
The InChIKey is HBXWFUUJKMQCOJ-OHEBFHCTSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-9-11-26(8)21(30)18-19-22(31)28(17(6)14-29)20(23(32)27(12-10-2)15(3)4)25(19)13-16(5)24(18,7)33-25/h9-10,15-20,29H,1-2,11-14H2,3-8H3/t16?,17-,18+,19+,20?,24-,25?/m1/s1.
What are the key properties of (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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?
(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 has a molecular weight of 461.60 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-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 is sourced from PubChem (CID 23926538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).