4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C34H30N10 — CID 58034776

IUPAC4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C34H30N10/c1-22-18-29-37-20-27-19-28(24-6-3-2-4-7-24)30(38-34(27)44(29)42-22)25-10-8-23(9-11-25)21-43-16-12-26(13-17-43)31-39-33(41-40-31)32-35-14-5-15-36-32/h2-11,14-15,18-20,26H,12-13,16-17,21H2,1H3,(H,39,40,41)
InChIKeyBPROZRZTIBZKCG-UHFFFAOYSA-N
MW578.68 g/mol
LogP5.87
Rot. Bonds6

About 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034776) has the molecular formula C34H30N10 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034776
Molecular FormulaC34H30N10
Molecular Weight578.68 g/mol
Exact Mass578.27
IUPAC Name4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C34H30N10/c1-22-18-29-37-20-27-19-28(24-6-3-2-4-7-24)30(38-34(27)44(29)42-22)25-10-8-23(9-11-25)21-43-16-12-26(13-17-43)31-39-33(41-40-31)32-35-14-5-15-36-32/h2-11,14-15,18-20,26H,12-13,16-17,21H2,1H3,(H,39,40,41)
InChIKeyBPROZRZTIBZKCG-UHFFFAOYSA-N
XLogP5.87
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034776) is 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2n1.
What is the InChIKey of 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is BPROZRZTIBZKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N10/c1-22-18-29-37-20-27-19-28(24-6-3-2-4-7-24)30(38-34(27)44(29)42-22)25-10-8-23(9-11-25)21-43-16-12-26(13-17-43)31-39-33(41-40-31)32-35-14-5-15-36-32/h2-11,14-15,18-20,26H,12-13,16-17,21H2,1H3,(H,39,40,41).
What are the key properties of 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 578.68 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).