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

C34H37N5O — CID 159183951

IUPAC1-[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
SMILESCCN(CCNC)Cc1ccc(C(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1
InChIInChI=1S/C34H37N5O/c1-3-39(19-18-35-2)22-24-10-12-25(13-11-24)32(40)20-23-8-14-26(15-9-23)34-28-7-5-4-6-27(28)33-29-21-36-38-30(29)16-17-31(33)37-34/h8-17,21,35H,3-7,18-20,22H2,1-2H3,(H,36,38)
InChIKeyNEIPJTBXIKETHT-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.12
Rot. Bonds10

About 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

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 (PubChem CID 159183951) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159183951
Molecular FormulaC34H37N5O
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name1-[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
SMILESCCN(CCNC)Cc1ccc(C(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1
InChIInChI=1S/C34H37N5O/c1-3-39(19-18-35-2)22-24-10-12-25(13-11-24)32(40)20-23-8-14-26(15-9-23)34-28-7-5-4-6-27(28)33-29-21-36-38-30(29)16-17-31(33)37-34/h8-17,21,35H,3-7,18-20,22H2,1-2H3,(H,36,38)
InChIKeyNEIPJTBXIKETHT-UHFFFAOYSA-N
XLogP6.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCNC)Cc1ccc(C(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NEIPJTBXIKETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-3-39(19-18-35-2)22-24-10-12-25(13-11-24)32(40)20-23-8-14-26(15-9-23)34-28-7-5-4-6-27(28)33-29-21-36-38-30(29)16-17-31(33)37-34/h8-17,21,35H,3-7,18-20,22H2,1-2H3,(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 531.70 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159183951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).