9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

C42H56N8O4 — CID 122221751

IUPAC9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1c2nc(n1Cc1ccccc1)C(C(C)C)NC(=O)C(C(C)C)NC(=O)c1nc(n(Cc3ccccc3)c1C)C(C(C)C)NC(=O)C(C(C)C)NC2=O
InChIInChI=1S/C42H56N8O4/c1-23(2)31-37-43-35(27(9)49(37)21-29-17-13-11-14-18-29)41(53)48-34(26(7)8)40(52)46-32(24(3)4)38-44-36(42(54)47-33(25(5)6)39(51)45-31)28(10)50(38)22-30-19-15-12-16-20-30/h11-20,23-26,31-34H,21-22H2,1-10H3,(H,45,51)(H,46,52)(H,47,54)(H,48,53)
InChIKeyZQEMBEDSMSOLFB-UHFFFAOYSA-N
MW736.96 g/mol
LogP5.64
Rot. Bonds8

About 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone

9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (PubChem CID 122221751) has the molecular formula C42H56N8O4 and a molecular weight of 736.96 g/mol. Its IUPAC name is 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.

Molecular Properties

Compound Name9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
PubChem CID122221751
Molecular FormulaC42H56N8O4
Molecular Weight736.96 g/mol
Exact Mass736.44
IUPAC Name9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
SMILESCc1c2nc(n1Cc1ccccc1)C(C(C)C)NC(=O)C(C(C)C)NC(=O)c1nc(n(Cc3ccccc3)c1C)C(C(C)C)NC(=O)C(C(C)C)NC2=O
InChIInChI=1S/C42H56N8O4/c1-23(2)31-37-43-35(27(9)49(37)21-29-17-13-11-14-18-29)41(53)48-34(26(7)8)40(52)46-32(24(3)4)38-44-36(42(54)47-33(25(5)6)39(51)45-31)28(10)50(38)22-30-19-15-12-16-20-30/h11-20,23-26,31-34H,21-22H2,1-10H3,(H,45,51)(H,46,52)(H,47,54)(H,48,53)
InChIKeyZQEMBEDSMSOLFB-UHFFFAOYSA-N
XLogP5.64
TPSA152.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone with MolForge

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Related Compounds

(4S,7S,14S,17S)-9,19-bis[[3-(bromomethyl)phenyl]methyl]-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone
CID 102324814
(4S,11S,18S)-6,7,13,14,20,21-hexamethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 12047311
19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone
CID 102324816
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
CID 142172858
(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 101360851
tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate
CID 71725326
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
(4S,11S,18S)-7,14,21-tris(aminomethyl)-6,13,20-trimethyl-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 101489467
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
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Frequently Asked Questions

What is the IUPAC name of 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The IUPAC name of 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone (CID 122221751) is 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone.
What is the SMILES notation for 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The canonical SMILES for 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is Cc1c2nc(n1Cc1ccccc1)C(C(C)C)NC(=O)C(C(C)C)NC(=O)c1nc(n(Cc3ccccc3)c1C)C(C(C)C)NC(=O)C(C(C)C)NC2=O.
What is the InChIKey of 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
The InChIKey is ZQEMBEDSMSOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O4/c1-23(2)31-37-43-35(27(9)49(37)21-29-17-13-11-14-18-29)41(53)48-34(26(7)8)40(52)46-32(24(3)4)38-44-36(42(54)47-33(25(5)6)39(51)45-31)28(10)50(38)22-30-19-15-12-16-20-30/h11-20,23-26,31-34H,21-22H2,1-10H3,(H,45,51)(H,46,52)(H,47,54)(H,48,53).
What are the key properties of 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone?
9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone has a molecular weight of 736.96 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-dibenzyl-10,20-dimethyl-4,7,14,17-tetra(propan-2-yl)-3,6,9,13,16,19,21,22-octazatricyclo[16.2.1.18,11]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone is sourced from PubChem (CID 122221751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).