7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C48H58N2O6 — CID 102387597

IUPAC7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCC(CCCC)C(CO)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(CO)C(CCCC)CCCC)C5=O
InChIInChI=1S/C48H58N2O6/c1-5-9-13-29(14-10-6-2)31(27-51)25-49-45(53)37-21-17-33-35-19-23-39-44-40(24-20-36(42(35)44)34-18-22-38(46(49)54)43(37)41(33)34)48(56)50(47(39)55)26-32(28-52)30(15-11-7-3)16-12-8-4/h17-24,29-32,51-52H,5-16,25-28H2,1-4H3
InChIKeyMOCKQTSXEGEYKG-UHFFFAOYSA-N
MW759.00 g/mol
LogP10.14
Rot. Bonds20

About 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102387597) has the molecular formula C48H58N2O6 and a molecular weight of 759.00 g/mol. Its IUPAC name is 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID102387597
Molecular FormulaC48H58N2O6
Molecular Weight759.00 g/mol
Exact Mass758.43
IUPAC Name7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCC(CCCC)C(CO)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(CO)C(CCCC)CCCC)C5=O
InChIInChI=1S/C48H58N2O6/c1-5-9-13-29(14-10-6-2)31(27-51)25-49-45(53)37-21-17-33-35-19-23-39-44-40(24-20-36(42(35)44)34-18-22-38(46(49)54)43(37)41(33)34)48(56)50(47(39)55)26-32(28-52)30(15-11-7-3)16-12-8-4/h17-24,29-32,51-52H,5-16,25-28H2,1-4H3
InChIKeyMOCKQTSXEGEYKG-UHFFFAOYSA-N
XLogP10.14
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.00
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
7-butyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20683575
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
bis(7-methyl-18-(2-methylbutyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone);pentane
CID 158170889
7,18-bis[2-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 91460473
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102387597) is 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCC(CCCC)C(CO)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(CO)C(CCCC)CCCC)C5=O.
What is the InChIKey of 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is MOCKQTSXEGEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O6/c1-5-9-13-29(14-10-6-2)31(27-51)25-49-45(53)37-21-17-33-35-19-23-39-44-40(24-20-36(42(35)44)34-18-22-38(46(49)54)43(37)41(33)34)48(56)50(47(39)55)26-32(28-52)30(15-11-7-3)16-12-8-4/h17-24,29-32,51-52H,5-16,25-28H2,1-4H3.
What are the key properties of 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 759.00 g/mol, XLogP of 10.14, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[3-butyl-2-(hydroxymethyl)heptyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).