(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

C35H40N8O8 — CID 155497611

IUPAC(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1ccc3ncnn3c1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C35H40N8O8/c1-22-32(45)41-26(16-23-8-5-4-6-9-23)34(47)37-13-14-42(35(48)24-10-11-29-38-21-39-43(29)19-24)20-30(44)36-12-7-15-51-31-27(49-2)17-25(33(46)40-22)18-28(31)50-3/h4-6,8-11,17-19,21-22,26H,7,12-16,20H2,1-3H3,(H,36,44)(H,37,47)(H,40,46)(H,41,45)/t22-,26+/m0/s1
InChIKeyDDEJLQCKLYXPJS-BKMJKUGQSA-N
MW700.75 g/mol
LogP0.75
Rot. Bonds5

About (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (PubChem CID 155497611) has the molecular formula C35H40N8O8 and a molecular weight of 700.75 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.

Molecular Properties

Compound Name(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
PubChem CID155497611
Molecular FormulaC35H40N8O8
Molecular Weight700.75 g/mol
Exact Mass700.30
IUPAC Name(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1ccc3ncnn3c1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C35H40N8O8/c1-22-32(45)41-26(16-23-8-5-4-6-9-23)34(47)37-13-14-42(35(48)24-10-11-29-38-21-39-43(29)19-24)20-30(44)36-12-7-15-51-31-27(49-2)17-25(33(46)40-22)18-28(31)50-3/h4-6,8-11,17-19,21-22,26H,7,12-16,20H2,1-3H3,(H,36,44)(H,37,47)(H,40,46)(H,41,45)/t22-,26+/m0/s1
InChIKeyDDEJLQCKLYXPJS-BKMJKUGQSA-N
XLogP0.75
TPSA194.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.75
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone with MolForge

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Related Compounds

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154564237
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154820291
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154819944
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154822233
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 137341610
(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137337579
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258
(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137342952

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?
The IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (CID 155497611) is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.
What is the SMILES notation for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?
The canonical SMILES for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is COc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1ccc3ncnn3c1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O.
What is the InChIKey of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?
The InChIKey is DDEJLQCKLYXPJS-BKMJKUGQSA-N. The full InChI is InChI=1S/C35H40N8O8/c1-22-32(45)41-26(16-23-8-5-4-6-9-23)34(47)37-13-14-42(35(48)24-10-11-29-38-21-39-43(29)19-24)20-30(44)36-12-7-15-51-31-27(49-2)17-25(33(46)40-22)18-28(31)50-3/h4-6,8-11,17-19,21-22,26H,7,12-16,20H2,1-3H3,(H,36,44)(H,37,47)(H,40,46)(H,41,45)/t22-,26+/m0/s1.
What are the key properties of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone has a molecular weight of 700.75 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is sourced from PubChem (CID 155497611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).