11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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

C48H54N6O4 — CID 11491219

IUPAC11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
InChIInChI=1S/C48H54N6O4/c55-45-33-15-13-31-42-38(52-23-11-4-12-24-52)30-36-40-34(46(56)54(48(36)58)28-26-50-19-7-2-8-20-50)16-14-32(44(40)42)41-37(51-21-9-3-10-22-51)29-35(39(33)43(31)41)47(57)53(45)27-25-49-17-5-1-6-18-49/h13-16,29-30H,1-12,17-28H2
InChIKeyZQFBWBVYJLINJC-UHFFFAOYSA-N
MW779.00 g/mol
LogP7.88
Rot. Bonds8

About 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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

11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11491219) has the molecular formula C48H54N6O4 and a molecular weight of 779.00 g/mol. Its IUPAC name is 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 Name11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 CID11491219
Molecular FormulaC48H54N6O4
Molecular Weight779.00 g/mol
Exact Mass778.42
IUPAC Name11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
InChIInChI=1S/C48H54N6O4/c55-45-33-15-13-31-42-38(52-23-11-4-12-24-52)30-36-40-34(46(56)54(48(36)58)28-26-50-19-7-2-8-20-50)16-14-32(44(40)42)41-37(51-21-9-3-10-22-51)29-35(39(33)43(31)41)47(57)53(45)27-25-49-17-5-1-6-18-49/h13-16,29-30H,1-12,17-28H2
InChIKeyZQFBWBVYJLINJC-UHFFFAOYSA-N
XLogP7.88
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11491219) is 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O.
What is the InChIKey of 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 ZQFBWBVYJLINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O4/c55-45-33-15-13-31-42-38(52-23-11-4-12-24-52)30-36-40-34(46(56)54(48(36)58)28-26-50-19-7-2-8-20-50)16-14-32(44(40)42)41-37(51-21-9-3-10-22-51)29-35(39(33)43(31)41)47(57)53(45)27-25-49-17-5-1-6-18-49/h13-16,29-30H,1-12,17-28H2.
What are the key properties of 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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?
11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 779.00 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-di(piperidin-1-yl)-7,18-bis(2-piperidin-1-ylethyl)-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 11491219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).