(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

C28H43N3O5 — CID 23782326

IUPAC(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
SMILESC=CCN(CCC)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/C28H43N3O5/c1-5-15-29(16-6-2)24(33)21-22-25(34)31(18-19-32)23(28(22)14-13-27(21,4)36-28)26(35)30(17-7-3)20-11-9-8-10-12-20/h5,7,20-23,32H,1,3,6,8-19H2,2,4H3/t21-,22+,23?,27+,28?/m1/s1
InChIKeyFRAFMAYXQWAWDT-YWLJYNQQSA-N
MW501.67 g/mol
LogP2.52
Rot. Bonds11

About (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

(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 (PubChem CID 23782326) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23782326
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Name(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
SMILESC=CCN(CCC)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/C28H43N3O5/c1-5-15-29(16-6-2)24(33)21-22-25(34)31(18-19-32)23(28(22)14-13-27(21,4)36-28)26(35)30(17-7-3)20-11-9-8-10-12-20/h5,7,20-23,32H,1,3,6,8-19H2,2,4H3/t21-,22+,23?,27+,28?/m1/s1
InChIKeyFRAFMAYXQWAWDT-YWLJYNQQSA-N
XLogP2.52
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 52.52
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)-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 with MolForge

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Related Compounds

(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
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 23811581
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-(2-hydroxyethyl)-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 25080574
(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
(5R,6R,7R)-3-(3-hydroxypropyl)-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 23924843
(5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-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 23839999
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,6R,7R)-6-N-benzyl-2-N-cyclohexyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868695
(5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23781260
(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
(5S,6S,7R)-2-N-cyclohexyl-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(CCC)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)-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?
The InChIKey is FRAFMAYXQWAWDT-YWLJYNQQSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-5-15-29(16-6-2)24(33)21-22-25(34)31(18-19-32)23(28(22)14-13-27(21,4)36-28)26(35)30(17-7-3)20-11-9-8-10-12-20/h5,7,20-23,32H,1,3,6,8-19H2,2,4H3/t21-,22+,23?,27+,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.67 g/mol, XLogP of 2.52, 11 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)-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 is sourced from PubChem (CID 23782326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).