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

C34H32N4O4 — CID 91460473

IUPAC7,18-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
SMILESCC(CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(C)N(C)C)C5=O)N(C)C
InChIInChI=1S/C34H32N4O4/c1-17(35(3)4)15-37-31(39)23-11-7-19-21-9-13-25-30-26(34(42)38(33(25)41)16-18(2)36(5)6)14-10-22(28(21)30)20-8-12-24(32(37)40)29(23)27(19)20/h7-14,17-18H,15-16H2,1-6H3
InChIKeyNHPFUCVVYGRVIG-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.83
Rot. Bonds6

About 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

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 (PubChem CID 91460473) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-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
PubChem CID91460473
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC Name7,18-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
SMILESCC(CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(C)N(C)C)C5=O)N(C)C
InChIInChI=1S/C34H32N4O4/c1-17(35(3)4)15-37-31(39)23-11-7-19-21-9-13-25-30-26(34(42)38(33(25)41)16-18(2)36(5)6)14-10-22(28(21)30)20-8-12-24(32(37)40)29(23)27(19)20/h7-14,17-18H,15-16H2,1-6H3
InChIKeyNHPFUCVVYGRVIG-UHFFFAOYSA-N
XLogP4.83
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
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[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(C)N(C)C)C5=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is NHPFUCVVYGRVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-17(35(3)4)15-37-31(39)23-11-7-19-21-9-13-25-30-26(34(42)38(33(25)41)16-18(2)36(5)6)14-10-22(28(21)30)20-8-12-24(32(37)40)29(23)27(19)20/h7-14,17-18H,15-16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 560.65 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91460473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).