12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one

C20H25N9O2 — CID 169191167

IUPAC12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N1CCC(C1)OCc1cc(c(N)c(N(C)N)c1)N2
InChIInChI=1S/C20H25N9O2/c1-23-17-7-16-25-14-5-11(6-15(18(14)21)27(2)22)10-31-12-3-4-28(9-12)20(30)13-8-24-29(17)19(13)26-16/h5-8,12,23H,3-4,9-10,21-22H2,1-2H3,(H,25,26)
InChIKeyWBZINBQPMCRQFW-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.15
Rot. Bonds2

About 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one

12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one (PubChem CID 169191167) has the molecular formula C20H25N9O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one.

Molecular Properties

Compound Name12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one
PubChem CID169191167
Molecular FormulaC20H25N9O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N1CCC(C1)OCc1cc(c(N)c(N(C)N)c1)N2
InChIInChI=1S/C20H25N9O2/c1-23-17-7-16-25-14-5-11(6-15(18(14)21)27(2)22)10-31-12-3-4-28(9-12)20(30)13-8-24-29(17)19(13)26-16/h5-8,12,23H,3-4,9-10,21-22H2,1-2H3,(H,25,26)
InChIKeyWBZINBQPMCRQFW-UHFFFAOYSA-N
XLogP1.15
TPSA139.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one?
The IUPAC name of 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one (CID 169191167) is 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one.
What is the SMILES notation for 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one?
The canonical SMILES for 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one is CNc1cc2nc3c(cnn13)C(=O)N1CCC(C1)OCc1cc(c(N)c(N(C)N)c1)N2.
What is the InChIKey of 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one?
The InChIKey is WBZINBQPMCRQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O2/c1-23-17-7-16-25-14-5-11(6-15(18(14)21)27(2)22)10-31-12-3-4-28(9-12)20(30)13-8-24-29(17)19(13)26-16/h5-8,12,23H,3-4,9-10,21-22H2,1-2H3,(H,25,26).
What are the key properties of 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one?
12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one has a molecular weight of 423.48 g/mol, XLogP of 1.15, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one is sourced from PubChem (CID 169191167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).