5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C53H44N6O4 — CID 131978173

IUPAC5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESCCCCCCCCC(C)C#Cc1cc(N)c2nc3c4cccc5c(-c6ccc7c8c6cccc8c(=O)n6c8cc(C#CC(C)C)cc([N+](=O)[O-])c8nc76)ccc(c(=O)n3c2c1)c54
InChIInChI=1S/C53H44N6O4/c1-5-6-7-8-9-10-13-31(4)19-21-32-26-42(54)48-43(27-32)57-50(55-48)38-16-11-14-36-35(23-25-41(46(36)38)53(57)61)34-22-24-39-47-37(34)15-12-17-40(47)52(60)58-44-28-33(20-18-30(2)3)29-45(59(62)63)49(44)56-51(39)58/h11-12,14-17,22-31H,5-10,13,54H2,1-4H3
InChIKeyCWWJUYDYYMUOCN-UHFFFAOYSA-N
MW828.97 g/mol
LogP11.40
Rot. Bonds9

About 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 131978173) has the molecular formula C53H44N6O4 and a molecular weight of 828.97 g/mol. Its IUPAC name is 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

Compound Name5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
PubChem CID131978173
Molecular FormulaC53H44N6O4
Molecular Weight828.97 g/mol
Exact Mass828.34
IUPAC Name5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESCCCCCCCCC(C)C#Cc1cc(N)c2nc3c4cccc5c(-c6ccc7c8c6cccc8c(=O)n6c8cc(C#CC(C)C)cc([N+](=O)[O-])c8nc76)ccc(c(=O)n3c2c1)c54
InChIInChI=1S/C53H44N6O4/c1-5-6-7-8-9-10-13-31(4)19-21-32-26-42(54)48-43(27-32)57-50(55-48)38-16-11-14-36-35(23-25-41(46(36)38)53(57)61)34-22-24-39-47-37(34)15-12-17-40(47)52(60)58-44-28-33(20-18-30(2)3)29-45(59(62)63)49(44)56-51(39)58/h11-12,14-17,22-31H,5-10,13,54H2,1-4H3
InChIKeyCWWJUYDYYMUOCN-UHFFFAOYSA-N
XLogP11.40
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The IUPAC name of 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 131978173) is 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.
What is the SMILES notation for 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The canonical SMILES for 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is CCCCCCCCC(C)C#Cc1cc(N)c2nc3c4cccc5c(-c6ccc7c8c6cccc8c(=O)n6c8cc(C#CC(C)C)cc([N+](=O)[O-])c8nc76)ccc(c(=O)n3c2c1)c54.
What is the InChIKey of 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The InChIKey is CWWJUYDYYMUOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N6O4/c1-5-6-7-8-9-10-13-31(4)19-21-32-26-42(54)48-43(27-32)57-50(55-48)38-16-11-14-36-35(23-25-41(46(36)38)53(57)61)34-22-24-39-47-37(34)15-12-17-40(47)52(60)58-44-28-33(20-18-30(2)3)29-45(59(62)63)49(44)56-51(39)58/h11-12,14-17,22-31H,5-10,13,54H2,1-4H3.
What are the key properties of 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 828.97 g/mol, XLogP of 11.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 131978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).