7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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

C36H34N2O6 — CID 177446063

IUPAC7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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
SMILESCC(C)C[C@H](CO)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](CO)CC(C)C)C5=O
InChIInChI=1S/C36H34N2O6/c1-17(2)13-19(15-39)37-33(41)25-9-5-21-23-7-11-27-32-28(36(44)38(35(27)43)20(16-40)14-18(3)4)12-8-24(30(23)32)22-6-10-26(34(37)42)31(25)29(21)22/h5-12,17-20,39-40H,13-16H2,1-4H3/t19-,20-/m1/s1
InChIKeyKCYLYVCMTOTDSH-WOJBJXKFSA-N
MW590.68 g/mol
LogP5.74
Rot. Bonds8

About 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 177446063) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 CID177446063
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Name7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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
SMILESCC(C)C[C@H](CO)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](CO)CC(C)C)C5=O
InChIInChI=1S/C36H34N2O6/c1-17(2)13-19(15-39)37-33(41)25-9-5-21-23-7-11-27-32-28(36(44)38(35(27)43)20(16-40)14-18(3)4)12-8-24(30(23)32)22-6-10-26(34(37)42)31(25)29(21)22/h5-12,17-20,39-40H,13-16H2,1-4H3/t19-,20-/m1/s1
InChIKeyKCYLYVCMTOTDSH-WOJBJXKFSA-N
XLogP5.74
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.74
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'}

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Related Compounds

7,18-bis(1-hydroxy-4-methylpentan-2-yl)-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 139372441
6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-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 118199038
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
CID 130206612
6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-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 118026382
6-[4-(4-hydroxybutyl)phenyl]-13-(1-hydroxy-4-methylpentan-2-yl)-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 118198615
7,18-di(butan-2-yl)-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 56637109
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
1-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2,5-dione
CID 61250629
7-methyl-22-propan-2-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 130206684
15,15-dibutyl-10,20-bis(1-hydroxybutan-2-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
CID 161490413
5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 122385908
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 95988055

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 177446063) is 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 CC(C)C[C@H](CO)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](CO)CC(C)C)C5=O.
What is the InChIKey of 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 KCYLYVCMTOTDSH-WOJBJXKFSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-17(2)13-19(15-39)37-33(41)25-9-5-21-23-7-11-27-32-28(36(44)38(35(27)43)20(16-40)14-18(3)4)12-8-24(30(23)32)22-6-10-26(34(37)42)31(25)29(21)22/h5-12,17-20,39-40H,13-16H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 590.68 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 177446063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).