N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine

C26H31N5 — CID 160632986

About N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine

N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine (PubChem CID 160632986) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine.

Molecular Properties

• Compound Name: N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine
• PubChem CID: 160632986
• Molecular Formula: C26H31N5
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.26
• IUPAC Name: N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine
• SMILES: CCN(CC)CCCc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cn1
• InChI: InChI=1S/C26H31N5/c1-3-31(4-2)15-7-8-19-12-11-18(16-27-19)26-21-10-6-5-9-20(21)25-22-17-28-30-23(22)13-14-24(25)29-26/h11-14,16-17H,3-10,15H2,1-2H3,(H,28,30)
• InChIKey: YWVXXBWXHGJTGQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine?

The IUPAC name of 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) is N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine.

What is the SMILES notation for N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine?

The canonical SMILES for N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine is CCN(CC)CCCc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cn1.

What is the InChIKey of N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine?

The InChIKey is YWVXXBWXHGJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-3-31(4-2)15-7-8-19-12-11-18(16-27-19)26-21-10-6-5-9-20(21)25-22-17-28-30-23(22)13-14-24(25)29-26/h11-14,16-17H,3-10,15H2,1-2H3,(H,28,30).

What are the key properties of N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine?

N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine has a molecular weight of 413.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 160632986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).