N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide

C25H43BN2O4 — CID 143689918

IUPACN-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOC/C=C/CCCCC(NC(=O)C1CCCN1C)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C25H43BN2O4/c1-24(2)18-16-20(24)25(3)21(17-18)31-26(32-25)22(13-9-7-6-8-10-15-30-5)27-23(29)19-12-11-14-28(19)4/h8,10,18-22H,6-7,9,11-17H2,1-5H3,(H,27,29)/b10-8+
InChIKeyASRPVBXPVHVJIV-CSKARUKUSA-N
MW446.44 g/mol
LogP3.60
Rot. Bonds10

About N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide

N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 143689918) has the molecular formula C25H43BN2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID143689918
Molecular FormulaC25H43BN2O4
Molecular Weight446.44 g/mol
Exact Mass446.33
IUPAC NameN-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOC/C=C/CCCCC(NC(=O)C1CCCN1C)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C25H43BN2O4/c1-24(2)18-16-20(24)25(3)21(17-18)31-26(32-25)22(13-9-7-6-8-10-15-30-5)27-23(29)19-12-11-14-28(19)4/h8,10,18-22H,6-7,9,11-17H2,1-5H3,(H,27,29)/b10-8+
InChIKeyASRPVBXPVHVJIV-CSKARUKUSA-N
XLogP3.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide
CID 10326307
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-methoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131875311
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate
CID 101064579
benzyl N-[(2S)-1-[(2S)-2-[[(1R)-5-formamido-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
CID 101064587
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10327922
2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70315164
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
CID 10188011
2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 500524
benzyl N-[(2S)-1-[(2S)-2-[[5-hydrazinyl-5-sulfanylidene-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrobromide
CID 73355715
[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 174051941
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 10031739

Frequently Asked Questions

What is the IUPAC name of N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide (CID 143689918) is N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide is COC/C=C/CCCCC(NC(=O)C1CCCN1C)B1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is ASRPVBXPVHVJIV-CSKARUKUSA-N. The full InChI is InChI=1S/C25H43BN2O4/c1-24(2)18-16-20(24)25(3)21(17-18)31-26(32-25)22(13-9-7-6-8-10-15-30-5)27-23(29)19-12-11-14-28(19)4/h8,10,18-22H,6-7,9,11-17H2,1-5H3,(H,27,29)/b10-8+.
What are the key properties of N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide?
N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-8-methoxy-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)oct-6-enyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143689918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).