7-[2-(2-hydroxyethylamino)ethyl]-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

C29H21N3O5 — CID 22085409

IUPAC7-[2-(2-hydroxyethylamino)ethyl]-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
SMILESCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNCCO)C5=O
InChIInChI=1S/C29H21N3O5/c1-31-26(34)18-6-2-14-16-4-8-20-25-21(29(37)32(28(20)36)12-10-30-11-13-33)9-5-17(23(16)25)15-3-7-19(27(31)35)24(18)22(14)15/h2-9,30,33H,10-13H2,1H3
InChIKeyJDCGNVPFPZGRCT-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.14
Rot. Bonds5

About 7-[2-(2-hydroxyethylamino)ethyl]-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

7-[2-(2-hydroxyethylamino)ethyl]-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 (PubChem CID 22085409) has the molecular formula C29H21N3O5 and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-[2-(2-hydroxyethylamino)ethyl]-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.

Molecular Properties

Compound Name7-[2-(2-hydroxyethylamino)ethyl]-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
PubChem CID22085409
Molecular FormulaC29H21N3O5
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name7-[2-(2-hydroxyethylamino)ethyl]-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
SMILESCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNCCO)C5=O
InChIInChI=1S/C29H21N3O5/c1-31-26(34)18-6-2-14-16-4-8-20-25-21(29(37)32(28(20)36)12-10-30-11-13-33)9-5-17(23(16)25)15-3-7-19(27(31)35)24(18)22(14)15/h2-9,30,33H,10-13H2,1H3
InChIKeyJDCGNVPFPZGRCT-UHFFFAOYSA-N
XLogP3.14
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-hydroxyethylamino)ethyl]-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?
The IUPAC name of 7-[2-(2-hydroxyethylamino)ethyl]-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 22085409) is 7-[2-(2-hydroxyethylamino)ethyl]-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.
What is the SMILES notation for 7-[2-(2-hydroxyethylamino)ethyl]-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?
The canonical SMILES for 7-[2-(2-hydroxyethylamino)ethyl]-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 is CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNCCO)C5=O.
What is the InChIKey of 7-[2-(2-hydroxyethylamino)ethyl]-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?
The InChIKey is JDCGNVPFPZGRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5/c1-31-26(34)18-6-2-14-16-4-8-20-25-21(29(37)32(28(20)36)12-10-30-11-13-33)9-5-17(23(16)25)15-3-7-19(27(31)35)24(18)22(14)15/h2-9,30,33H,10-13H2,1H3.
What are the key properties of 7-[2-(2-hydroxyethylamino)ethyl]-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?
7-[2-(2-hydroxyethylamino)ethyl]-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 has a molecular weight of 491.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-hydroxyethylamino)ethyl]-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 is sourced from PubChem (CID 22085409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).