2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline

C28H32N6 — CID 142445263

IUPAC2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
SMILES[H]/N=C/c1cc(-c2nc3ccc4[nH]c(CN5CCN(C)CC5)cc4c3c3c2CCCC3)ccc1N
InChIInChI=1S/C28H32N6/c1-33-10-12-34(13-11-33)17-20-15-23-25(31-20)8-9-26-27(23)21-4-2-3-5-22(21)28(32-26)18-6-7-24(30)19(14-18)16-29/h6-9,14-16,29,31H,2-5,10-13,17,30H2,1H3/b29-16+
InChIKeyYINBRJPGCFVCJQ-MUFRIFMGSA-N
MW452.61 g/mol
LogP4.59
Rot. Bonds4

About 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline

2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline (PubChem CID 142445263) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline.

Molecular Properties

Compound Name2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
PubChem CID142445263
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC Name2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
SMILES[H]/N=C/c1cc(-c2nc3ccc4[nH]c(CN5CCN(C)CC5)cc4c3c3c2CCCC3)ccc1N
InChIInChI=1S/C28H32N6/c1-33-10-12-34(13-11-33)17-20-15-23-25(31-20)8-9-26-27(23)21-4-2-3-5-22(21)28(32-26)18-6-7-24(30)19(14-18)16-29/h6-9,14-16,29,31H,2-5,10-13,17,30H2,1H3/b29-16+
InChIKeyYINBRJPGCFVCJQ-MUFRIFMGSA-N
XLogP4.59
TPSA85.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline?
The IUPAC name of 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline (CID 142445263) is 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline.
What is the SMILES notation for 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline?
The canonical SMILES for 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline is [H]/N=C/c1cc(-c2nc3ccc4[nH]c(CN5CCN(C)CC5)cc4c3c3c2CCCC3)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline?
The InChIKey is YINBRJPGCFVCJQ-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H32N6/c1-33-10-12-34(13-11-33)17-20-15-23-25(31-20)8-9-26-27(23)21-4-2-3-5-22(21)28(32-26)18-6-7-24(30)19(14-18)16-29/h6-9,14-16,29,31H,2-5,10-13,17,30H2,1H3/b29-16+.
What are the key properties of 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline?
2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline has a molecular weight of 452.61 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline is sourced from PubChem (CID 142445263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).