but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H38N2O6 — CID 25088614

IUPACbut-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1O3
InChIInChI=1S/C25H38N2O6/c1-5-8-16-32-24(31)19-18-11-12-25(33-18)20(19)22(29)27(14-9-15-28)21(25)23(30)26(13-7-3)17(4)10-6-2/h5,7,17-21,28H,1,3,6,8-16H2,2,4H3/t17?,18-,19+,20+,21?,25?/m1/s1
InChIKeyZLWGVTWAFIJQKK-MMJCDPBNSA-N
MW462.59 g/mol
LogP2.07
Rot. Bonds13

About but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25088614) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25088614
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Namebut-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1O3
InChIInChI=1S/C25H38N2O6/c1-5-8-16-32-24(31)19-18-11-12-25(33-18)20(19)22(29)27(14-9-15-28)21(25)23(30)26(13-7-3)17(4)10-6-2/h5,7,17-21,28H,1,3,6,8-16H2,2,4H3/t17?,18-,19+,20+,21?,25?/m1/s1
InChIKeyZLWGVTWAFIJQKK-MMJCDPBNSA-N
XLogP2.07
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078887
ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25086233
but-3-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078891
but-3-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082124
but-3-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075259
(5R,6R,7R)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25088777
but-3-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087282
prop-2-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088036
prop-2-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076743
ethyl (1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084420
but-3-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076738
(5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-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 25075593

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25088614) is but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1O3.
What is the InChIKey of but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ZLWGVTWAFIJQKK-MMJCDPBNSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-5-8-16-32-24(31)19-18-11-12-25(33-18)20(19)22(29)27(14-9-15-28)21(25)23(30)26(13-7-3)17(4)10-6-2/h5,7,17-21,28H,1,3,6,8-16H2,2,4H3/t17?,18-,19+,20+,21?,25?/m1/s1.
What are the key properties of but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 2.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).