11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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

C47H53N5O6 — CID 51349410

IUPAC11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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(cc(N7CCCCC7)c(c7ccc(c2c37)C(=O)N1CCOCCN1CCCCC1)c64)C(=O)N(CCOCCN1CCCCC1)C5=O
InChIInChI=1S/C47H53N5O6/c53-44-34-13-10-31-32-11-14-36-41-37(47(56)52(46(36)55)25-29-58-27-23-49-18-6-2-7-19-49)30-38(50-20-8-3-9-21-50)42(43(32)41)33-12-15-35(40(34)39(31)33)45(54)51(44)24-28-57-26-22-48-16-4-1-5-17-48/h10-15,30H,1-9,16-29H2
InChIKeyKGZRBXCLONSIDZ-UHFFFAOYSA-N
MW783.97 g/mol
LogP6.92
Rot. Bonds13

About 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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

11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 51349410) has the molecular formula C47H53N5O6 and a molecular weight of 783.97 g/mol. Its IUPAC name is 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 Name11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 CID51349410
Molecular FormulaC47H53N5O6
Molecular Weight783.97 g/mol
Exact Mass783.40
IUPAC Name11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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(cc(N7CCCCC7)c(c7ccc(c2c37)C(=O)N1CCOCCN1CCCCC1)c64)C(=O)N(CCOCCN1CCCCC1)C5=O
InChIInChI=1S/C47H53N5O6/c53-44-34-13-10-31-32-11-14-36-41-37(47(56)52(46(36)55)25-29-58-27-23-49-18-6-2-7-19-49)30-38(50-20-8-3-9-21-50)42(43(32)41)33-12-15-35(40(34)39(31)33)45(54)51(44)24-28-57-26-22-48-16-4-1-5-17-48/h10-15,30H,1-9,16-29H2
InChIKeyKGZRBXCLONSIDZ-UHFFFAOYSA-N
XLogP6.92
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 51349410) is 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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(cc(N7CCCCC7)c(c7ccc(c2c37)C(=O)N1CCOCCN1CCCCC1)c64)C(=O)N(CCOCCN1CCCCC1)C5=O.
What is the InChIKey of 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 KGZRBXCLONSIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N5O6/c53-44-34-13-10-31-32-11-14-36-41-37(47(56)52(46(36)55)25-29-58-27-23-49-18-6-2-7-19-49)30-38(50-20-8-3-9-21-50)42(43(32)41)33-12-15-35(40(34)39(31)33)45(54)51(44)24-28-57-26-22-48-16-4-1-5-17-48/h10-15,30H,1-9,16-29H2.
What are the key properties of 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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?
11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 783.97 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-piperidin-1-yl-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-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 51349410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).