(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

C29H45N3O5 — CID 23980665

IUPAC(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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C29H45N3O5/c1-5-17-30(4)25(34)22-23-26(35)32(19-11-12-20-33)24(29(23)16-15-28(22,7-3)37-29)27(36)31(18-6-2)21-13-9-8-10-14-21/h5-6,21-24,33H,1-2,7-20H2,3-4H3/t22-,23-,24?,28+,29?/m0/s1
InChIKeyKWZYLVOIPIXJLJ-PFINFNDISA-N
MW515.70 g/mol
LogP2.91
Rot. Bonds12

About (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

(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 (PubChem CID 23980665) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23980665
Molecular FormulaC29H45N3O5
Molecular Weight515.70 g/mol
Exact Mass515.34
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C29H45N3O5/c1-5-17-30(4)25(34)22-23-26(35)32(19-11-12-20-33)24(29(23)16-15-28(22,7-3)37-29)27(36)31(18-6-2)21-13-9-8-10-14-21/h5-6,21-24,33H,1-2,7-20H2,3-4H3/t22-,23-,24?,28+,29?/m0/s1
InChIKeyKWZYLVOIPIXJLJ-PFINFNDISA-N
XLogP2.91
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

ethyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838321
(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-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 23952205
(5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-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 23896820
(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,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)-7-ethyl-3-(3-hydroxypropyl)-6-N-methyl-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 23868997
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-(5-hydroxypentyl)-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 25088773
(5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979120
(5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23924143
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(CC)O3.
What is the InChIKey of (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?
The InChIKey is KWZYLVOIPIXJLJ-PFINFNDISA-N. The full InChI is InChI=1S/C29H45N3O5/c1-5-17-30(4)25(34)22-23-26(35)32(19-11-12-20-33)24(29(23)16-15-28(22,7-3)37-29)27(36)31(18-6-2)21-13-9-8-10-14-21/h5-6,21-24,33H,1-2,7-20H2,3-4H3/t22-,23-,24?,28+,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.70 g/mol, XLogP of 2.91, 12 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-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 is sourced from PubChem (CID 23980665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).