(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide

C35H53N2O3- — CID 123896096

IUPAC(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)C(/C=c1/cc(C(=O)NCCN2CCOCC2)c(C)cc1=C)CCC1CCCC(C(=C)OC([CH2-])(C)C)CC1
InChIInChI=1S/C35H53N2O3/c1-25(2)31(15-13-29-10-9-11-30(14-12-29)28(5)40-35(6,7)8)23-32-24-33(27(4)22-26(32)3)34(38)36-16-17-37-18-20-39-21-19-37/h22-24,29-31H,1,3,5-6,9-21H2,2,4,7-8H3,(H,36,38)/q-1/b32-23-
InChIKeyCJJYVJOAZSUBMQ-SJIPCVTESA-N
MW549.82 g/mol
LogP5.56
Rot. Bonds12

About (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide

(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123896096) has the molecular formula C35H53N2O3- and a molecular weight of 549.82 g/mol. Its IUPAC name is (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID123896096
Molecular FormulaC35H53N2O3-
Molecular Weight549.82 g/mol
Exact Mass549.41
IUPAC Name(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)C(/C=c1/cc(C(=O)NCCN2CCOCC2)c(C)cc1=C)CCC1CCCC(C(=C)OC([CH2-])(C)C)CC1
InChIInChI=1S/C35H53N2O3/c1-25(2)31(15-13-29-10-9-11-30(14-12-29)28(5)40-35(6,7)8)23-32-24-33(27(4)22-26(32)3)34(38)36-16-17-37-18-20-39-21-19-37/h22-24,29-31H,1,3,5-6,9-21H2,2,4,7-8H3,(H,36,38)/q-1/b32-23-
InChIKeyCJJYVJOAZSUBMQ-SJIPCVTESA-N
XLogP5.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide (CID 123896096) is (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide is C=C(C)C(/C=c1/cc(C(=O)NCCN2CCOCC2)c(C)cc1=C)CCC1CCCC(C(=C)OC([CH2-])(C)C)CC1.
What is the InChIKey of (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CJJYVJOAZSUBMQ-SJIPCVTESA-N. The full InChI is InChI=1S/C35H53N2O3/c1-25(2)31(15-13-29-10-9-11-30(14-12-29)28(5)40-35(6,7)8)23-32-24-33(27(4)22-26(32)3)34(38)36-16-17-37-18-20-39-21-19-37/h22-24,29-31H,1,3,5-6,9-21H2,2,4,7-8H3,(H,36,38)/q-1/b32-23-.
What are the key properties of (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
(3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 549.82 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[2-[4-[1-(2-methanidylpropan-2-yloxy)ethenyl]cycloheptyl]ethyl]-3-methylbut-3-enylidene]-6-methyl-4-methylidene-N-(2-morpholin-4-ylethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123896096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).