(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

C39H46N6O9 — CID 154820291

IUPAC(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
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1cccc(N3CCCC3=O)c1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C39H46N6O9/c1-25-36(48)43-30(20-26-10-5-4-6-11-26)38(50)41-16-18-44(39(51)27-12-7-13-29(21-27)45-17-8-14-34(45)47)24-33(46)40-15-9-19-54-35-31(52-2)22-28(37(49)42-25)23-32(35)53-3/h4-7,10-13,21-23,25,30H,8-9,14-20,24H2,1-3H3,(H,40,46)(H,41,50)(H,42,49)(H,43,48)/t25-,30+/m0/s1
InChIKeyNYIJGOJYXGLXNX-SETSBSEESA-N
MW742.83 g/mol
LogP1.83
Rot. Bonds6

About (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

(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 (PubChem CID 154820291) has the molecular formula C39H46N6O9 and a molecular weight of 742.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154820291
Molecular FormulaC39H46N6O9
Molecular Weight742.83 g/mol
Exact Mass742.33
IUPAC Name(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
SMILESCOc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1cccc(N3CCCC3=O)c1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
InChIInChI=1S/C39H46N6O9/c1-25-36(48)43-30(20-26-10-5-4-6-11-26)38(50)41-16-18-44(39(51)27-12-7-13-29(21-27)45-17-8-14-34(45)47)24-33(46)40-15-9-19-54-35-31(52-2)22-28(37(49)42-25)23-32(35)53-3/h4-7,10-13,21-23,25,30H,8-9,14-20,24H2,1-3H3,(H,40,46)(H,41,50)(H,42,49)(H,43,48)/t25-,30+/m0/s1
InChIKeyNYIJGOJYXGLXNX-SETSBSEESA-N
XLogP1.83
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.83
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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-([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-(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-[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
(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-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
(14S)-14-benzyl-7-methoxy-19-[(2R)-oxolane-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916568
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
CID 154815865
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1cccc(N3CCCC3=O)c1)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-[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?
The InChIKey is NYIJGOJYXGLXNX-SETSBSEESA-N. The full InChI is InChI=1S/C39H46N6O9/c1-25-36(48)43-30(20-26-10-5-4-6-11-26)38(50)41-16-18-44(39(51)27-12-7-13-29(21-27)45-17-8-14-34(45)47)24-33(46)40-15-9-19-54-35-31(52-2)22-28(37(49)42-25)23-32(35)53-3/h4-7,10-13,21-23,25,30H,8-9,14-20,24H2,1-3H3,(H,40,46)(H,41,50)(H,42,49)(H,43,48)/t25-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 742.83 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).