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

C26H40N4O4 — CID 134188828

IUPACtert-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
SMILESC=c1ccc(C(=O)NCCN2CCOCC2)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H40N4O4/c1-19-7-8-22(24(31)27-9-10-29-11-13-33-14-12-29)20(2)23(19)18-28(6)15-21-16-30(17-21)25(32)34-26(3,4)5/h7-8,18,21H,1,9-17H2,2-6H3,(H,27,31)/b23-18+
InChIKeyIHVBPNZHMJGQQO-PTGBLXJZSA-N
MW472.63 g/mol
LogP1.00
Rot. Bonds7

About 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

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 (PubChem CID 134188828) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134188828
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Nametert-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
SMILESC=c1ccc(C(=O)NCCN2CCOCC2)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H40N4O4/c1-19-7-8-22(24(31)27-9-10-29-11-13-33-14-12-29)20(2)23(19)18-28(6)15-21-16-30(17-21)25(32)34-26(3,4)5/h7-8,18,21H,1,9-17H2,2-6H3,(H,27,31)/b23-18+
InChIKeyIHVBPNZHMJGQQO-PTGBLXJZSA-N
XLogP1.00
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1ccc(C(=O)NCCN2CCOCC2)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is IHVBPNZHMJGQQO-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-19-7-8-22(24(31)27-9-10-29-11-13-33-14-12-29)20(2)23(19)18-28(6)15-21-16-30(17-21)25(32)34-26(3,4)5/h7-8,18,21H,1,9-17H2,2-6H3,(H,27,31)/b23-18+.
What are the key properties of 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?
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 has a molecular weight of 472.63 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134188828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).