3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine

C40H41N11 — CID 44572054

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
SMILESCN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4ccn23)CC1
InChIInChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46)
InChIKeyRZYIGEQNJODIFX-UHFFFAOYSA-N
MW675.85 g/mol
LogP5.92
Rot. Bonds8

About 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine

3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine (PubChem CID 44572054) has the molecular formula C40H41N11 and a molecular weight of 675.85 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
PubChem CID44572054
Molecular FormulaC40H41N11
Molecular Weight675.85 g/mol
Exact Mass675.35
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
SMILESCN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4ccn23)CC1
InChIInChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46)
InChIKeyRZYIGEQNJODIFX-UHFFFAOYSA-N
XLogP5.92
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine (CID 44572054) is 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine is CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4ccn23)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine?
The InChIKey is RZYIGEQNJODIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine?
3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine has a molecular weight of 675.85 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridine is sourced from PubChem (CID 44572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).