(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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

C26H39N3O5 — CID 23782324

IUPAC(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)O3
InChIInChI=1S/C26H39N3O5/c1-5-14-27(4)22(31)19-20-23(32)29(16-17-30)21(26(20)13-12-25(19,3)34-26)24(33)28(15-6-2)18-10-8-7-9-11-18/h5-6,18-21,30H,1-2,7-17H2,3-4H3/t19-,20+,21?,25+,26?/m1/s1
InChIKeyBCDUCRHZDJVIGJ-FQKPGTOISA-N
MW473.61 g/mol
LogP1.74
Rot. Bonds9

About (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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

(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 (PubChem CID 23782324) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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
PubChem CID23782324
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)O3
InChIInChI=1S/C26H39N3O5/c1-5-14-27(4)22(31)19-20-23(32)29(16-17-30)21(26(20)13-12-25(19,3)34-26)24(33)28(15-6-2)18-10-8-7-9-11-18/h5-6,18-21,30H,1-2,7-17H2,3-4H3/t19-,20+,21?,25+,26?/m1/s1
InChIKeyBCDUCRHZDJVIGJ-FQKPGTOISA-N
XLogP1.74
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 with MolForge

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Related Compounds

(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-7-methyl-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 23782326
(5R,6R,7R)-2-N-cyclohexyl-7-ethyl-3-(4-hydroxybutyl)-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 23980665
prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950906
(5R,6R,7R)-2-N-cyclohexyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-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 23980498
(5R,6R,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753636
pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867179
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 23840244
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-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 23896175
(5R,6R,7R)-3-(3-hydroxypropyl)-6-N,7-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 23840729
(5R,6S,7S)-2-N-butyl-3-(6-hydroxyhexyl)-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 23896397
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868929
prop-2-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895880

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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?
The IUPAC name of (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 23782324) is (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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.
What is the SMILES notation for (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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?
The canonical SMILES for (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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?
The InChIKey is BCDUCRHZDJVIGJ-FQKPGTOISA-N. The full InChI is InChI=1S/C26H39N3O5/c1-5-14-27(4)22(31)19-20-23(32)29(16-17-30)21(26(20)13-12-25(19,3)34-26)24(33)28(15-6-2)18-10-8-7-9-11-18/h5-6,18-21,30H,1-2,7-17H2,3-4H3/t19-,20+,21?,25+,26?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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?
(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 has a molecular weight of 473.61 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 is sourced from PubChem (CID 23782324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).