7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C46H48N4O4 — CID 15426328

IUPAC7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C46H48N4O4/c51-43-31-19-17-29-40-36(48-23-11-4-12-24-48)26-34-38-32(44(52)50(46(34)54)28-15-7-2-8-16-28)20-18-30(42(38)40)39-35(47-21-9-3-10-22-47)25-33(37(31)41(29)39)45(53)49(43)27-13-5-1-6-14-27/h17-20,25-28H,1-16,21-24H2
InChIKeyQJTVIJXMCGEURJ-UHFFFAOYSA-N
MW720.91 g/mol
LogP9.58
Rot. Bonds4

About 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 15426328) has the molecular formula C46H48N4O4 and a molecular weight of 720.91 g/mol. Its IUPAC name is 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID15426328
Molecular FormulaC46H48N4O4
Molecular Weight720.91 g/mol
Exact Mass720.37
IUPAC Name7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C46H48N4O4/c51-43-31-19-17-29-40-36(48-23-11-4-12-24-48)26-34-38-32(44(52)50(46(34)54)28-15-7-2-8-16-28)20-18-30(42(38)40)39-35(47-21-9-3-10-22-47)25-33(37(31)41(29)39)45(53)49(43)27-13-5-1-6-14-27/h17-20,25-28H,1-16,21-24H2
InChIKeyQJTVIJXMCGEURJ-UHFFFAOYSA-N
XLogP9.58
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 59.58
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-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 15426328) is 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O.
What is the InChIKey of 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is QJTVIJXMCGEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O4/c51-43-31-19-17-29-40-36(48-23-11-4-12-24-48)26-34-38-32(44(52)50(46(34)54)28-15-7-2-8-16-28)20-18-30(42(38)40)39-35(47-21-9-3-10-22-47)25-33(37(31)41(29)39)45(53)49(43)27-13-5-1-6-14-27/h17-20,25-28H,1-16,21-24H2.
What are the key properties of 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 720.91 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 15426328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).