methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate

C66H78N4O11 — CID 174273398

IUPACmethyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
SMILESC=CCCC(C(=O)OC)N1CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C66H78N4O11/c1-3-4-35-59(63(71)75-2)67-36-38-68(60(50-76-44-53-23-11-5-12-24-53)64(72)79-47-56-29-17-8-18-30-56)40-42-70(62(52-78-46-55-27-15-7-16-28-55)66(74)81-49-58-33-21-10-22-34-58)43-41-69(39-37-67)61(51-77-45-54-25-13-6-14-26-54)65(73)80-48-57-31-19-9-20-32-57/h3,5-34,59-62H,1,4,35-52H2,2H3
InChIKeyAWKIZNVUQZUVGG-UHFFFAOYSA-N
MW1103.37 g/mol
LogP8.70
Rot. Bonds29

About methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate

methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate (PubChem CID 174273398) has the molecular formula C66H78N4O11 and a molecular weight of 1103.37 g/mol. Its IUPAC name is methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
PubChem CID174273398
Molecular FormulaC66H78N4O11
Molecular Weight1103.37 g/mol
Exact Mass1102.57
IUPAC Namemethyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
SMILESC=CCCC(C(=O)OC)N1CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C66H78N4O11/c1-3-4-35-59(63(71)75-2)67-36-38-68(60(50-76-44-53-23-11-5-12-24-53)64(72)79-47-56-29-17-8-18-30-56)40-42-70(62(52-78-46-55-27-15-7-16-28-55)66(74)81-49-58-33-21-10-22-34-58)43-41-69(39-37-67)61(51-77-45-54-25-13-6-14-26-54)65(73)80-48-57-31-19-9-20-32-57/h3,5-34,59-62H,1,4,35-52H2,2H3
InChIKeyAWKIZNVUQZUVGG-UHFFFAOYSA-N
XLogP8.70
TPSA145.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.37
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
CID 165125432
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
benzyl 2-methylhex-5-enoate
CID 14713099
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
CID 86675018
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
N-[(2S)-1-phenylmethoxyhex-5-en-2-yl]benzamide
CID 169000160
(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
CID 158256817
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The IUPAC name of methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate (CID 174273398) is methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate.
What is the SMILES notation for methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The canonical SMILES for methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate is C=CCCC(C(=O)OC)N1CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CCN(C(COCc2ccccc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The InChIKey is AWKIZNVUQZUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N4O11/c1-3-4-35-59(63(71)75-2)67-36-38-68(60(50-76-44-53-23-11-5-12-24-53)64(72)79-47-56-29-17-8-18-30-56)40-42-70(62(52-78-46-55-27-15-7-16-28-55)66(74)81-49-58-33-21-10-22-34-58)43-41-69(39-37-67)61(51-77-45-54-25-13-6-14-26-54)65(73)80-48-57-31-19-9-20-32-57/h3,5-34,59-62H,1,4,35-52H2,2H3.
What are the key properties of methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate has a molecular weight of 1103.37 g/mol, XLogP of 8.70, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate is sourced from PubChem (CID 174273398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).