(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene

C50H52N2O4 — CID 132819427

IUPAC(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene
SMILESC1=C\COC[C@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@@H](c2ccccc2)COC/1
InChIInChI=1S/C50H52N2O4/c1-5-19-41(20-6-1)35-51-37-45-27-13-15-29-49(45)55-33-34-56-50-30-16-14-28-46(50)38-52(36-42-21-7-2-8-22-42)48(44-25-11-4-12-26-44)40-54-32-18-17-31-53-39-47(51)43-23-9-3-10-24-43/h1-30,47-48H,31-40H2/b18-17-/t47-,48-/m1/s1
InChIKeyBWCZJHZSYRGTMR-VSEIVTPSSA-N
MW744.98 g/mol
LogP10.23
Rot. Bonds6

About (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene

(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene (PubChem CID 132819427) has the molecular formula C50H52N2O4 and a molecular weight of 744.98 g/mol. Its IUPAC name is (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene.

Molecular Properties

Compound Name(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene
PubChem CID132819427
Molecular FormulaC50H52N2O4
Molecular Weight744.98 g/mol
Exact Mass744.39
IUPAC Name(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene
SMILESC1=C\COC[C@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@@H](c2ccccc2)COC/1
InChIInChI=1S/C50H52N2O4/c1-5-19-41(20-6-1)35-51-37-45-27-13-15-29-49(45)55-33-34-56-50-30-16-14-28-46(50)38-52(36-42-21-7-2-8-22-42)48(44-25-11-4-12-26-44)40-54-32-18-17-31-53-39-47(51)43-23-9-3-10-24-43/h1-30,47-48H,31-40H2/b18-17-/t47-,48-/m1/s1
InChIKeyBWCZJHZSYRGTMR-VSEIVTPSSA-N
XLogP10.23
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene 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

(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene
CID 135044514
3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine
CID 155132976
(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172798618
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
(13E)-2,5-dioxatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,13,16,18-heptaene
CID 15416999
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 72725424
9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322
1-benzyl-4-ethyl-6-phenylpiperidin-3-one
CID 170718651
(3S)-4-benzyl-3-phenylmorpholin-2-one
CID 15871960
(3R)-4-benzyl-3-phenylmorpholin-2-one
CID 12968270
2,3-dihydro-1-benzofuran-3-yl-(3-phenylmorpholin-4-yl)methanone
CID 71993262

Frequently Asked Questions

What is the IUPAC name of (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene?
The IUPAC name of (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene (CID 132819427) is (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene.
What is the SMILES notation for (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene?
The canonical SMILES for (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene is C1=C\COC[C@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@@H](c2ccccc2)COC/1.
What is the InChIKey of (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene?
The InChIKey is BWCZJHZSYRGTMR-VSEIVTPSSA-N. The full InChI is InChI=1S/C50H52N2O4/c1-5-19-41(20-6-1)35-51-37-45-27-13-15-29-49(45)55-33-34-56-50-30-16-14-28-46(50)38-52(36-42-21-7-2-8-22-42)48(44-25-11-4-12-26-44)40-54-32-18-17-31-53-39-47(51)43-23-9-3-10-24-43/h1-30,47-48H,31-40H2/b18-17-/t47-,48-/m1/s1.
What are the key properties of (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene?
(14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene has a molecular weight of 744.98 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,18Z,23S)-13,24-dibenzyl-14,23-diphenyl-2,5,16,21-tetraoxa-13,24-diazatricyclo[24.4.0.06,11]triaconta-1(30),6,8,10,18,26,28-heptaene is sourced from PubChem (CID 132819427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).