(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine

C21H23N7 — CID 143436207

IUPAC(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine
SMILESCc1cc(Nc2nc3nc(c2N)N2CCC(CC2)c2ccc(cc2)/C=C\3)n[nH]1
InChIInChI=1S/C21H23N7/c1-13-12-18(27-26-13)24-20-19(22)21-25-17(23-20)7-4-14-2-5-15(6-3-14)16-8-10-28(21)11-9-16/h2-7,12,16H,8-11,22H2,1H3,(H2,23,24,25,26,27)/b7-4-
InChIKeyGELBVVYFISVBTM-DAXSKMNVSA-N
MW373.46 g/mol
LogP3.70
Rot. Bonds2

About (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine

(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine (PubChem CID 143436207) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine.

Molecular Properties

Compound Name(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine
PubChem CID143436207
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine
SMILESCc1cc(Nc2nc3nc(c2N)N2CCC(CC2)c2ccc(cc2)/C=C\3)n[nH]1
InChIInChI=1S/C21H23N7/c1-13-12-18(27-26-13)24-20-19(22)21-25-17(23-20)7-4-14-2-5-15(6-3-14)16-8-10-28(21)11-9-16/h2-7,12,16H,8-11,22H2,1H3,(H2,23,24,25,26,27)/b7-4-
InChIKeyGELBVVYFISVBTM-DAXSKMNVSA-N
XLogP3.70
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine?
The IUPAC name of (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine (CID 143436207) is (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine.
What is the SMILES notation for (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine?
The canonical SMILES for (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine is Cc1cc(Nc2nc3nc(c2N)N2CCC(CC2)c2ccc(cc2)/C=C\3)n[nH]1.
What is the InChIKey of (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine?
The InChIKey is GELBVVYFISVBTM-DAXSKMNVSA-N. The full InChI is InChI=1S/C21H23N7/c1-13-12-18(27-26-13)24-20-19(22)21-25-17(23-20)7-4-14-2-5-15(6-3-14)16-8-10-28(21)11-9-16/h2-7,12,16H,8-11,22H2,1H3,(H2,23,24,25,26,27)/b7-4-.
What are the key properties of (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine?
(11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-8-N-(5-methyl-1H-pyrazol-3-yl)-5,9,18-triazatetracyclo[11.2.2.22,5.16,10]icosa-1(15),6(18),7,9,11,13,16-heptaene-7,8-diamine is sourced from PubChem (CID 143436207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).