2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C26H37N7O — CID 167284571

IUPAC2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCN1CCC(N2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)CC1
InChIInChI=1S/C26H37N7O/c1-30-10-6-19(7-11-30)31-12-8-20(9-13-31)32-14-15-33-21(18-32)17-27-26-24(33)16-23(28-29-26)22-4-2-3-5-25(22)34/h2-5,16,19-21,34H,6-15,17-18H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyYNMCKXZVGFTZRD-NRFANRHFSA-N
MW463.63 g/mol
LogP2.32
Rot. Bonds3

About 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 167284571) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

Compound Name2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
PubChem CID167284571
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCN1CCC(N2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)CC1
InChIInChI=1S/C26H37N7O/c1-30-10-6-19(7-11-30)31-12-8-20(9-13-31)32-14-15-33-21(18-32)17-27-26-24(33)16-23(28-29-26)22-4-2-3-5-25(22)34/h2-5,16,19-21,34H,6-15,17-18H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyYNMCKXZVGFTZRD-NRFANRHFSA-N
XLogP2.32
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The IUPAC name of 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 167284571) is 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.
What is the SMILES notation for 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The canonical SMILES for 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is CN1CCC(N2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)CC1.
What is the InChIKey of 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The InChIKey is YNMCKXZVGFTZRD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H37N7O/c1-30-10-6-19(7-11-30)31-12-8-20(9-13-31)32-14-15-33-21(18-32)17-27-26-24(33)16-23(28-29-26)22-4-2-3-5-25(22)34/h2-5,16,19-21,34H,6-15,17-18H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 463.63 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 167284571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).