7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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

C50H30N6O7 — CID 20606920

IUPAC7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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
SMILESCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN1C(=O)c2ccc3c(=O)n4c6cccnc6nc4c4ccc(c2c34)C1=O)C5=O
InChIInChI=1S/C50H30N6O7/c1-2-3-20-53-44(57)28-12-7-23-25-9-14-30-40-31(15-10-26(37(25)40)24-8-13-29(45(53)58)39(28)36(23)24)47(60)54(46(30)59)21-5-22-55-48(61)32-16-11-27-38-34(18-17-33(41(32)38)49(55)62)50(63)56-35-6-4-19-51-42(35)52-43(27)56/h4,6-19H,2-3,5,20-22H2,1H3
InChIKeyJMFXFWKRRZMCEC-UHFFFAOYSA-N
MW826.82 g/mol
LogP7.72
Rot. Bonds7

About 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 20606920) has the molecular formula C50H30N6O7 and a molecular weight of 826.82 g/mol. Its IUPAC name is 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 CID20606920
Molecular FormulaC50H30N6O7
Molecular Weight826.82 g/mol
Exact Mass826.22
IUPAC Name7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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
SMILESCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN1C(=O)c2ccc3c(=O)n4c6cccnc6nc4c4ccc(c2c34)C1=O)C5=O
InChIInChI=1S/C50H30N6O7/c1-2-3-20-53-44(57)28-12-7-23-25-9-14-30-40-31(15-10-26(37(25)40)24-8-13-29(45(53)58)39(28)36(23)24)47(60)54(46(30)59)21-5-22-55-48(61)32-16-11-27-38-34(18-17-33(41(32)38)49(55)62)50(63)56-35-6-4-19-51-42(35)52-43(27)56/h4,6-19H,2-3,5,20-22H2,1H3
InChIKeyJMFXFWKRRZMCEC-UHFFFAOYSA-N
XLogP7.72
TPSA159.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.82
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 20606920) is 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 CCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN1C(=O)c2ccc3c(=O)n4c6cccnc6nc4c4ccc(c2c34)C1=O)C5=O.
What is the InChIKey of 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 JMFXFWKRRZMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6O7/c1-2-3-20-53-44(57)28-12-7-23-25-9-14-30-40-31(15-10-26(37(25)40)24-8-13-29(45(53)58)39(28)36(23)24)47(60)54(46(30)59)21-5-22-55-48(61)32-16-11-27-38-34(18-17-33(41(32)38)49(55)62)50(63)56-35-6-4-19-51-42(35)52-43(27)56/h4,6-19H,2-3,5,20-22H2,1H3.
What are the key properties of 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 826.82 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-18-[3-(11,16,18-trioxo-3,5,10,17-tetrazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaen-17-yl)propyl]-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 20606920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).