2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone

C35H39N5O2 — CID 161095100

IUPAC2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone
SMILESCCN(CCNC)Cc1ccc(CC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1C
InChIInChI=1S/C35H39N5O2/c1-4-40(16-15-36-3)21-26-6-5-23(17-22(26)2)18-33(42)25-9-12-28-29(19-25)35(24-7-10-27(41)11-8-24)38-32-14-13-31-30(34(28)32)20-37-39-31/h5-8,10-11,13-14,17,20,25,36,41H,4,9,12,15-16,18-19,21H2,1-3H3,(H,37,39)
InChIKeyJDOCDLLTOAWUDY-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.75
Rot. Bonds10

About 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone

2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone (PubChem CID 161095100) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone
PubChem CID161095100
Molecular FormulaC35H39N5O2
Molecular Weight561.73 g/mol
Exact Mass561.31
IUPAC Name2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone
SMILESCCN(CCNC)Cc1ccc(CC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1C
InChIInChI=1S/C35H39N5O2/c1-4-40(16-15-36-3)21-26-6-5-23(17-22(26)2)18-33(42)25-9-12-28-29(19-25)35(24-7-10-27(41)11-8-24)38-32-14-13-31-30(34(28)32)20-37-39-31/h5-8,10-11,13-14,17,20,25,36,41H,4,9,12,15-16,18-19,21H2,1-3H3,(H,37,39)
InChIKeyJDOCDLLTOAWUDY-UHFFFAOYSA-N
XLogP5.75
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone with MolForge

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Related Compounds

1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone
CID 159183951
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 171365058
N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437318
7-(1H-indazol-5-yl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide
CID 142445784
2-[N-(2-hydroxyethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)anilino]ethanol
CID 155151677
N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine
CID 160632986
N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
CID 142445480
N-(3-morpholin-4-ylpropyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 175963820
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol
CID 163460468
N-[(1-methylimidazol-2-yl)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 170610597
2-[4-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-indol-3-yl]piperazin-1-yl]ethanol
CID 155151651
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone?
The IUPAC name of 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone (CID 161095100) is 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone.
What is the SMILES notation for 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone?
The canonical SMILES for 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone is CCN(CCNC)Cc1ccc(CC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1C.
What is the InChIKey of 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone?
The InChIKey is JDOCDLLTOAWUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-4-40(16-15-36-3)21-26-6-5-23(17-22(26)2)18-33(42)25-9-12-28-29(19-25)35(24-7-10-27(41)11-8-24)38-32-14-13-31-30(34(28)32)20-37-39-31/h5-8,10-11,13-14,17,20,25,36,41H,4,9,12,15-16,18-19,21H2,1-3H3,(H,37,39).
What are the key properties of 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone?
2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone has a molecular weight of 561.73 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone is sourced from PubChem (CID 161095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).