7,18-bis(2-pyridin-4-ylethyl)-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

C38H24N4O4 — CID 20661202

IUPAC7,18-bis(2-pyridin-4-ylethyl)-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
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCc1ccncc1)c64)C(=O)N(CCc1ccncc1)C5=O
InChIInChI=1S/C38H24N4O4/c43-35-27-5-1-23-24-2-6-29-34-30(38(46)42(37(29)45)20-14-22-11-17-40-18-12-22)8-4-26(32(24)34)25-3-7-28(33(27)31(23)25)36(44)41(35)19-13-21-9-15-39-16-10-21/h1-12,15-18H,13-14,19-20H2
InChIKeyDBFIEQRYMUJNNO-UHFFFAOYSA-N
MW600.63 g/mol
LogP6.20
Rot. Bonds6

About 7,18-bis(2-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 20661202) has the molecular formula C38H24N4O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is 7,18-bis(2-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 CID20661202
Molecular FormulaC38H24N4O4
Molecular Weight600.63 g/mol
Exact Mass600.18
IUPAC Name7,18-bis(2-pyridin-4-ylethyl)-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
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCc1ccncc1)c64)C(=O)N(CCc1ccncc1)C5=O
InChIInChI=1S/C38H24N4O4/c43-35-27-5-1-23-24-2-6-29-34-30(38(46)42(37(29)45)20-14-22-11-17-40-18-12-22)8-4-26(32(24)34)25-3-7-28(33(27)31(23)25)36(44)41(35)19-13-21-9-15-39-16-10-21/h1-12,15-18H,13-14,19-20H2
InChIKeyDBFIEQRYMUJNNO-UHFFFAOYSA-N
XLogP6.20
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.20
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-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 20661202) is 7,18-bis(2-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCc1ccncc1)c64)C(=O)N(CCc1ccncc1)C5=O.
What is the InChIKey of 7,18-bis(2-pyridin-4-ylethyl)-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 DBFIEQRYMUJNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O4/c43-35-27-5-1-23-24-2-6-29-34-30(38(46)42(37(29)45)20-14-22-11-17-40-18-12-22)8-4-26(32(24)34)25-3-7-28(33(27)31(23)25)36(44)41(35)19-13-21-9-15-39-16-10-21/h1-12,15-18H,13-14,19-20H2.
What are the key properties of 7,18-bis(2-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 600.63 g/mol, XLogP of 6.20, 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-pyridin-4-ylethyl)-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 20661202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).