(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

C38H45N7O8 — CID 154819944

IUPAC(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
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)Cc1cnc3c(C)cccn13)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C38H45N7O8/c1-24-10-8-15-45-28(22-41-35(24)45)21-33(47)44-16-14-40-38(50)29(18-26-11-6-5-7-12-26)43-36(48)25(2)42-37(49)27-19-30(51-3)34(31(20-27)52-4)53-17-9-13-39-32(46)23-44/h5-8,10-12,15,19-20,22,25,29H,9,13-14,16-18,21,23H2,1-4H3,(H,39,46)(H,40,50)(H,42,49)(H,43,48)/t25-,29+/m0/s1
InChIKeyGQFIRXPMRILTHO-ABYGYWHVSA-N
MW727.82 g/mol
LogP1.59
Rot. Bonds6

About (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

(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 (PubChem CID 154819944) has the molecular formula C38H45N7O8 and a molecular weight of 727.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154819944
Molecular FormulaC38H45N7O8
Molecular Weight727.82 g/mol
Exact Mass727.33
IUPAC Name(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
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)Cc1cnc3c(C)cccn13)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C38H45N7O8/c1-24-10-8-15-45-28(22-41-35(24)45)21-33(47)44-16-14-40-38(50)29(18-26-11-6-5-7-12-26)43-36(48)25(2)42-37(49)27-19-30(51-3)34(31(20-27)52-4)53-17-9-13-39-32(46)23-44/h5-8,10-12,15,19-20,22,25,29H,9,13-14,16-18,21,23H2,1-4H3,(H,39,46)(H,40,50)(H,42,49)(H,43,48)/t25-,29+/m0/s1
InChIKeyGQFIRXPMRILTHO-ABYGYWHVSA-N
XLogP1.59
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.82
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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-(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
(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
(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
(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
(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
(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
(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
(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
(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
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807075
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)Cc1cnc3c(C)cccn13)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-[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?
The InChIKey is GQFIRXPMRILTHO-ABYGYWHVSA-N. The full InChI is InChI=1S/C38H45N7O8/c1-24-10-8-15-45-28(22-41-35(24)45)21-33(47)44-16-14-40-38(50)29(18-26-11-6-5-7-12-26)43-36(48)25(2)42-37(49)27-19-30(51-3)34(31(20-27)52-4)53-17-9-13-39-32(46)23-44/h5-8,10-12,15,19-20,22,25,29H,9,13-14,16-18,21,23H2,1-4H3,(H,39,46)(H,40,50)(H,42,49)(H,43,48)/t25-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 727.82 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154819944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).