8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

C70H75N11O3 — CID 102306636

IUPAC8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESCCN(CC)C1Cc2cc3c(c4c2N(C1)C(N(CC)CC)CC4)Oc1c(cc2c4c1CCCN4CCC2)C31c2ccccc2C(=O)N1c1cccc(-c2cn(CCCCOc3ccc(/C=C/c4ccc(-c5ccc(C)cn5)nc4)cc3)nn2)n1
InChIInChI=1S/C70H75N11O3/c1-6-76(7-2)51-39-50-41-58-68(55-31-34-64(77(8-3)9-4)80(44-51)66(50)55)84-67-54-19-16-36-78-35-15-17-49(65(54)78)40-57(67)70(58)56-20-11-10-18-53(56)69(82)81(70)63-22-14-21-61(73-63)62-45-79(75-74-62)37-12-13-38-83-52-29-26-47(27-30-52)24-25-48-28-33-60(72-43-48)59-32-23-46(5)42-71-59/h10-11,14,18,20-30,32-33,40-43,45,51,64H,6-9,12-13,15-17,19,31,34-39,44H2,1-5H3/b25-24+
InChIKeyCMCYGIYXGVVYST-OCOZRVBESA-N
MW1118.44 g/mol
LogP12.58
Rot. Bonds17

About 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (PubChem CID 102306636) has the molecular formula C70H75N11O3 and a molecular weight of 1118.44 g/mol. Its IUPAC name is 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.

Molecular Properties

Compound Name8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
PubChem CID102306636
Molecular FormulaC70H75N11O3
Molecular Weight1118.44 g/mol
Exact Mass1117.61
IUPAC Name8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESCCN(CC)C1Cc2cc3c(c4c2N(C1)C(N(CC)CC)CC4)Oc1c(cc2c4c1CCCN4CCC2)C31c2ccccc2C(=O)N1c1cccc(-c2cn(CCCCOc3ccc(/C=C/c4ccc(-c5ccc(C)cn5)nc4)cc3)nn2)n1
InChIInChI=1S/C70H75N11O3/c1-6-76(7-2)51-39-50-41-58-68(55-31-34-64(77(8-3)9-4)80(44-51)66(50)55)84-67-54-19-16-36-78-35-15-17-49(65(54)78)40-57(67)70(58)56-20-11-10-18-53(56)69(82)81(70)63-22-14-21-61(73-63)62-45-79(75-74-62)37-12-13-38-83-52-29-26-47(27-30-52)24-25-48-28-33-60(72-43-48)59-32-23-46(5)42-71-59/h10-11,14,18,20-30,32-33,40-43,45,51,64H,6-9,12-13,15-17,19,31,34-39,44H2,1-5H3/b25-24+
InChIKeyCMCYGIYXGVVYST-OCOZRVBESA-N
XLogP12.58
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.44
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one with MolForge

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Related Compounds

2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 144605931
2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid
CID 122494026
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170321911
9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
CID 102579581
3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 159504481
6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid
CID 134413789
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3136446
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170320748
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170321214

Frequently Asked Questions

What is the IUPAC name of 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The IUPAC name of 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (CID 102306636) is 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.
What is the SMILES notation for 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The canonical SMILES for 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is CCN(CC)C1Cc2cc3c(c4c2N(C1)C(N(CC)CC)CC4)Oc1c(cc2c4c1CCCN4CCC2)C31c2ccccc2C(=O)N1c1cccc(-c2cn(CCCCOc3ccc(/C=C/c4ccc(-c5ccc(C)cn5)nc4)cc3)nn2)n1.
What is the InChIKey of 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The InChIKey is CMCYGIYXGVVYST-OCOZRVBESA-N. The full InChI is InChI=1S/C70H75N11O3/c1-6-76(7-2)51-39-50-41-58-68(55-31-34-64(77(8-3)9-4)80(44-51)66(50)55)84-67-54-19-16-36-78-35-15-17-49(65(54)78)40-57(67)70(58)56-20-11-10-18-53(56)69(82)81(70)63-22-14-21-61(73-63)62-45-79(75-74-62)37-12-13-38-83-52-29-26-47(27-30-52)24-25-48-28-33-60(72-43-48)59-32-23-46(5)42-71-59/h10-11,14,18,20-30,32-33,40-43,45,51,64H,6-9,12-13,15-17,19,31,34-39,44H2,1-5H3/b25-24+.
What are the key properties of 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one has a molecular weight of 1118.44 g/mol, XLogP of 12.58, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is sourced from PubChem (CID 102306636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).