4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol

C25H27N5O — CID 155151704

IUPAC4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
SMILESCN1CCN(c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)CC1
InChIInChI=1S/C25H27N5O/c1-29-12-14-30(15-13-29)25-23-21(27-28-25)11-10-20-22(23)18-4-2-3-5-19(18)24(26-20)16-6-8-17(31)9-7-16/h6-11,31H,2-5,12-15H2,1H3,(H,27,28)
InChIKeyBTTRPGRWKJOLIA-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.11
Rot. Bonds2

About 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol

4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol (PubChem CID 155151704) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
PubChem CID155151704
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
SMILESCN1CCN(c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)CC1
InChIInChI=1S/C25H27N5O/c1-29-12-14-30(15-13-29)25-23-21(27-28-25)11-10-20-22(23)18-4-2-3-5-19(18)24(26-20)16-6-8-17(31)9-7-16/h6-11,31H,2-5,12-15H2,1H3,(H,27,28)
InChIKeyBTTRPGRWKJOLIA-UHFFFAOYSA-N
XLogP4.11
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The IUPAC name of 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol (CID 155151704) is 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol.
What is the SMILES notation for 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The canonical SMILES for 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol is CN1CCN(c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)CC1.
What is the InChIKey of 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The InChIKey is BTTRPGRWKJOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29-12-14-30(15-13-29)25-23-21(27-28-25)11-10-20-22(23)18-4-2-3-5-19(18)24(26-20)16-6-8-17(31)9-7-16/h6-11,31H,2-5,12-15H2,1H3,(H,27,28).
What are the key properties of 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol has a molecular weight of 413.53 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylpiperazin-1-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol is sourced from PubChem (CID 155151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).