5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane

C74H79N7O6 — CID 159282559

IUPAC5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane
SMILESC.CCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1CC(N)=O.CCN(CC)c1ccc2c3c(ccc2c1)C1(c2ccccc2C(=O)N1CC(C)=O)c1ccc2cccc(N(CC)CC)c2c1O3
InChIInChI=1S/C39H39N3O3.C34H36N4O3.CH4/c1-6-40(7-2)28-19-20-29-27(23-28)18-22-32-36(29)45-37-33(21-17-26-13-12-16-34(35(26)37)41(8-3)9-4)39(32)31-15-11-10-14-30(31)38(44)42(39)24-25(5)43;1-5-36(6-2)24-14-13-22-18-29-30(19-23(22)17-24)41-31-20-25(37(7-3)8-4)15-16-28(31)34(29)27-12-10-9-11-26(27)33(40)38(34)21-32(35)39;/h10-23H,6-9,24H2,1-5H3;9-20H,5-8,21H2,1-4H3,(H2,35,39);1H4
InChIKeyKZCJNMLCEKBDBE-UHFFFAOYSA-N
MW1162.49 g/mol
LogP14.63
Rot. Bonds16

About 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane

5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane (PubChem CID 159282559) has the molecular formula C74H79N7O6 and a molecular weight of 1162.49 g/mol. Its IUPAC name is 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane.

Molecular Properties

Compound Name5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane
PubChem CID159282559
Molecular FormulaC74H79N7O6
Molecular Weight1162.49 g/mol
Exact Mass1161.61
IUPAC Name5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane
SMILESC.CCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1CC(N)=O.CCN(CC)c1ccc2c3c(ccc2c1)C1(c2ccccc2C(=O)N1CC(C)=O)c1ccc2cccc(N(CC)CC)c2c1O3
InChIInChI=1S/C39H39N3O3.C34H36N4O3.CH4/c1-6-40(7-2)28-19-20-29-27(23-28)18-22-32-36(29)45-37-33(21-17-26-13-12-16-34(35(26)37)41(8-3)9-4)39(32)31-15-11-10-14-30(31)38(44)42(39)24-25(5)43;1-5-36(6-2)24-14-13-22-18-29-30(19-23(22)17-24)41-31-20-25(37(7-3)8-4)15-16-28(31)34(29)27-12-10-9-11-26(27)33(40)38(34)21-32(35)39;/h10-23H,6-9,24H2,1-5H3;9-20H,5-8,21H2,1-4H3,(H2,35,39);1H4
InChIKeyKZCJNMLCEKBDBE-UHFFFAOYSA-N
XLogP14.63
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.49
LogP ≤ 514.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane with MolForge

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Related Compounds

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(3R)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
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(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 162642827

Frequently Asked Questions

What is the IUPAC name of 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane?
The IUPAC name of 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane (CID 159282559) is 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane.
What is the SMILES notation for 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane?
The canonical SMILES for 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane is C.CCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1CC(N)=O.CCN(CC)c1ccc2c3c(ccc2c1)C1(c2ccccc2C(=O)N1CC(C)=O)c1ccc2cccc(N(CC)CC)c2c1O3.
What is the InChIKey of 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane?
The InChIKey is KZCJNMLCEKBDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3.C34H36N4O3.CH4/c1-6-40(7-2)28-19-20-29-27(23-28)18-22-32-36(29)45-37-33(21-17-26-13-12-16-34(35(26)37)41(8-3)9-4)39(32)31-15-11-10-14-30(31)38(44)42(39)24-25(5)43;1-5-36(6-2)24-14-13-22-18-29-30(19-23(22)17-24)41-31-20-25(37(7-3)8-4)15-16-28(31)34(29)27-12-10-9-11-26(27)33(40)38(34)21-32(35)39;/h10-23H,6-9,24H2,1-5H3;9-20H,5-8,21H2,1-4H3,(H2,35,39);1H4.
What are the key properties of 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane?
5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane has a molecular weight of 1162.49 g/mol, XLogP of 14.63, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19-bis(diethylamino)-2'-(2-oxopropyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isoindole]-1'-one;2-[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]acetamide;methane is sourced from PubChem (CID 159282559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).