4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene

C23H29N7 — CID 135968970

IUPAC4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
SMILESCCCN1CCN(c2ncc3c(n2)-c2cn(-c4ccc(C)cc4)nc2NCC3)CC1
InChIInChI=1S/C23H29N7/c1-3-10-28-11-13-29(14-12-28)23-25-15-18-8-9-24-22-20(21(18)26-23)16-30(27-22)19-6-4-17(2)5-7-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,24,27)
InChIKeyNWKSPIARSPASAM-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.14
Rot. Bonds4

About 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene

4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene (PubChem CID 135968970) has the molecular formula C23H29N7 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene.

Molecular Properties

Compound Name4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
PubChem CID135968970
Molecular FormulaC23H29N7
Molecular Weight403.53 g/mol
Exact Mass403.25
IUPAC Name4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
SMILESCCCN1CCN(c2ncc3c(n2)-c2cn(-c4ccc(C)cc4)nc2NCC3)CC1
InChIInChI=1S/C23H29N7/c1-3-10-28-11-13-29(14-12-28)23-25-15-18-8-9-24-22-20(21(18)26-23)16-30(27-22)19-6-4-17(2)5-7-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,24,27)
InChIKeyNWKSPIARSPASAM-UHFFFAOYSA-N
XLogP3.14
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The IUPAC name of 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene (CID 135968970) is 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene.
What is the SMILES notation for 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The canonical SMILES for 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene is CCCN1CCN(c2ncc3c(n2)-c2cn(-c4ccc(C)cc4)nc2NCC3)CC1.
What is the InChIKey of 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The InChIKey is NWKSPIARSPASAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7/c1-3-10-28-11-13-29(14-12-28)23-25-15-18-8-9-24-22-20(21(18)26-23)16-30(27-22)19-6-4-17(2)5-7-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,24,27).
What are the key properties of 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene has a molecular weight of 403.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-13-(4-propylpiperazin-1-yl)-4,5,7,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene is sourced from PubChem (CID 135968970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).