4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide

C33H36N6O — CID 155152147

IUPAC4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide
SMILESCCN(CCNC)Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1
InChIInChI=1S/C33H36N6O/c1-3-39(19-18-34-2)21-22-8-10-24(11-9-22)33(40)36-25-14-12-23(13-15-25)32-27-7-5-4-6-26(27)31-28-20-35-38-29(28)16-17-30(31)37-32/h8-17,20,34H,3-7,18-19,21H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyRUEOQIJTIUTGMY-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.95
Rot. Bonds9

About 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide

4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide (PubChem CID 155152147) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide
PubChem CID155152147
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide
SMILESCCN(CCNC)Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1
InChIInChI=1S/C33H36N6O/c1-3-39(19-18-34-2)21-22-8-10-24(11-9-22)33(40)36-25-14-12-23(13-15-25)32-27-7-5-4-6-26(27)31-28-20-35-38-29(28)16-17-30(31)37-32/h8-17,20,34H,3-7,18-19,21H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyRUEOQIJTIUTGMY-UHFFFAOYSA-N
XLogP5.95
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide?
The IUPAC name of 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide (CID 155152147) is 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide.
What is the SMILES notation for 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide?
The canonical SMILES for 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide is CCN(CCNC)Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1.
What is the InChIKey of 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide?
The InChIKey is RUEOQIJTIUTGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-3-39(19-18-34-2)21-22-8-10-24(11-9-22)33(40)36-25-14-12-23(13-15-25)32-27-7-5-4-6-26(27)31-28-20-35-38-29(28)16-17-30(31)37-32/h8-17,20,34H,3-7,18-19,21H2,1-2H3,(H,35,38)(H,36,40).
What are the key properties of 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide?
4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide has a molecular weight of 532.69 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]benzamide is sourced from PubChem (CID 155152147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).