tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate

C26H39N3O4 — CID 144747660

IUPACtert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
SMILESC=c1cc(C)c(C(=O)NCC2CCCCO2)c/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H39N3O4/c1-18-11-19(2)23(24(30)27-13-22-9-7-8-10-32-22)12-21(18)17-28(6)14-20-15-29(16-20)25(31)33-26(3,4)5/h11-12,17,20,22H,1,7-10,13-16H2,2-6H3,(H,27,30)/b21-17-
InChIKeyTWPOILUTLKZROK-FXBPSFAMSA-N
MW457.62 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 144747660) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
PubChem CID144747660
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nametert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
SMILESC=c1cc(C)c(C(=O)NCC2CCCCO2)c/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H39N3O4/c1-18-11-19(2)23(24(30)27-13-22-9-7-8-10-32-22)12-21(18)17-28(6)14-20-15-29(16-20)25(31)33-26(3,4)5/h11-12,17,20,22H,1,7-10,13-16H2,2-6H3,(H,27,30)/b21-17-
InChIKeyTWPOILUTLKZROK-FXBPSFAMSA-N
XLogP2.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,7-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
CID 124033930
tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
CID 134188592
tert-butyl 3-[[[(E)-[3-(2-cyclobutyloxyethylcarbamoyl)-2-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
CID 134188611
tert-butyl 3-[[methyl-[(E)-[2-methyl-6-methylidene-3-(2-morpholin-4-ylethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
CID 134188828
tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
CID 134189016
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(oxan-2-ylmethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747326
tert-butyl 3-[[[(E)-[2-ethyl-3-(2-methoxypropylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
CID 145584447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate (CID 144747660) is tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate is C=c1cc(C)c(C(=O)NCC2CCCCO2)c/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is TWPOILUTLKZROK-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-18-11-19(2)23(24(30)27-13-22-9-7-8-10-32-22)12-21(18)17-28(6)14-20-15-29(16-20)25(31)33-26(3,4)5/h11-12,17,20,22H,1,7-10,13-16H2,2-6H3,(H,27,30)/b21-17-.
What are the key properties of tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[methyl-[(Z)-[4-methyl-6-methylidene-3-(oxan-2-ylmethylcarbamoyl)cyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 144747660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).