[4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C33H35N7O — CID 146641705

About [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

[4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 146641705) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
• PubChem CID: 146641705
• Molecular Formula: C33H35N7O
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.29
• IUPAC Name: [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
• SMILES: CC1(CN)CCN(c2cnc3c(N4CCCc5c(-c6cccc(Oc7ccccc7)c6)cccc54)n[nH]c3n2)CC1
• InChI: InChI=1S/C33H35N7O/c1-33(22-34)15-18-39(19-16-33)29-21-35-30-31(36-29)37-38-32(30)40-17-7-13-27-26(12-6-14-28(27)40)23-8-5-11-25(20-23)41-24-9-3-2-4-10-24/h2-6,8-12,14,20-21H,7,13,15-19,22,34H2,1H3,(H,36,37,38)
• InChIKey: IVJGIVIBYAUJPU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 96.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?

The IUPAC name of [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 146641705) is [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

What is the SMILES notation for [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?

The canonical SMILES for [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(N4CCCc5c(-c6cccc(Oc7ccccc7)c6)cccc54)n[nH]c3n2)CC1.

What is the InChIKey of [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?

The InChIKey is IVJGIVIBYAUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O/c1-33(22-34)15-18-39(19-16-33)29-21-35-30-31(36-29)37-38-32(30)40-17-7-13-27-26(12-6-14-28(27)40)23-8-5-11-25(20-23)41-24-9-3-2-4-10-24/h2-6,8-12,14,20-21H,7,13,15-19,22,34H2,1H3,(H,36,37,38).

What are the key properties of [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?

[4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 545.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-1-[3-[5-(3-phenoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 146641705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).