methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate

C28H38ClN3O4 — CID 144757104

IUPACmethyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESC=N/C(C#CC(C)(C)OC)=C(/C(=O)NCC1CCC(C(=O)OC)CC1)N(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C28H38ClN3O4/c1-20-7-9-22(10-8-20)18-32(19-29)25(24(30-4)15-16-28(2,3)36-6)26(33)31-17-21-11-13-23(14-12-21)27(34)35-5/h7-10,21,23H,4,11-14,17-19H2,1-3,5-6H3,(H,31,33)/b25-24-
InChIKeyPXCYFBLPXBIPEA-IZHYLOQSSA-N
MW516.08 g/mol
LogP4.43
Rot. Bonds10

About methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 144757104) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID144757104
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Namemethyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESC=N/C(C#CC(C)(C)OC)=C(/C(=O)NCC1CCC(C(=O)OC)CC1)N(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C28H38ClN3O4/c1-20-7-9-22(10-8-20)18-32(19-29)25(24(30-4)15-16-28(2,3)36-6)26(33)31-17-21-11-13-23(14-12-21)27(34)35-5/h7-10,21,23H,4,11-14,17-19H2,1-3,5-6H3,(H,31,33)/b25-24-
InChIKeyPXCYFBLPXBIPEA-IZHYLOQSSA-N
XLogP4.43
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate (CID 144757104) is methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate is C=N/C(C#CC(C)(C)OC)=C(/C(=O)NCC1CCC(C(=O)OC)CC1)N(CCl)Cc1ccc(C)cc1.
What is the InChIKey of methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is PXCYFBLPXBIPEA-IZHYLOQSSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-20-7-9-22(10-8-20)18-32(19-29)25(24(30-4)15-16-28(2,3)36-6)26(33)31-17-21-11-13-23(14-12-21)27(34)35-5/h7-10,21,23H,4,11-14,17-19H2,1-3,5-6H3,(H,31,33)/b25-24-.
What are the key properties of methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 516.08 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(Z)-2-[chloromethyl-[(4-methylphenyl)methyl]amino]-6-methoxy-6-methyl-3-(methylideneamino)hept-2-en-4-ynoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 144757104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).