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

C38H22N2O4 — CID 130206684

IUPAC7-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
SMILESCC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(C)C7=O
InChIInChI=1S/C38H22N2O4/c1-16(2)40-37(43)27-14-10-23-19-6-4-17-21-8-12-25-33-26(36(42)39(3)35(25)41)13-9-22(31(21)33)18-5-7-20(30(19)29(17)18)24-11-15-28(38(40)44)34(27)32(23)24/h4-16H,1-3H3
InChIKeyUFIJEBPSKRAKNX-UHFFFAOYSA-N
MW570.60 g/mol
LogP7.86
Rot. Bonds1

About 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

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 (PubChem CID 130206684) has the molecular formula C38H22N2O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID130206684
Molecular FormulaC38H22N2O4
Molecular Weight570.60 g/mol
Exact Mass570.16
IUPAC Name7-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
SMILESCC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(C)C7=O
InChIInChI=1S/C38H22N2O4/c1-16(2)40-37(43)27-14-10-23-19-6-4-17-21-8-12-25-33-26(36(42)39(3)35(25)41)13-9-22(31(21)33)18-5-7-20(30(19)29(17)18)24-11-15-28(38(40)44)34(27)32(23)24/h4-16H,1-3H3
InChIKeyUFIJEBPSKRAKNX-UHFFFAOYSA-N
XLogP7.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(C)C7=O.
What is the InChIKey of 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?
The InChIKey is UFIJEBPSKRAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O4/c1-16(2)40-37(43)27-14-10-23-19-6-4-17-21-8-12-25-33-26(36(42)39(3)35(25)41)13-9-22(31(21)33)18-5-7-20(30(19)29(17)18)24-11-15-28(38(40)44)34(27)32(23)24/h4-16H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 570.60 g/mol, XLogP of 7.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130206684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).