[1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C41H41N9O3 — CID 135387963

About [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135387963) has the molecular formula C41H41N9O3 and a molecular weight of 707.84 g/mol. Its IUPAC name is [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 135387963
• Molecular Formula: C41H41N9O3
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.33
• IUPAC Name: [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• SMILES: COc1ccc(Cn2nc(N3CCCc4c3ccnc4N=C(c3ccccc3)c3ccccc3)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
• InChI: InChI=1S/C41H41N9O3/c1-41(46-40(51)52)20-24-48(25-21-41)34-26-43-36-38(44-34)50(27-28-15-17-31(53-2)18-16-28)47-39(36)49-23-9-14-32-33(49)19-22-42-37(32)45-35(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-19,22,26,46H,9,14,20-21,23-25,27H2,1-2H3,(H,51,52)
• InChIKey: PSHDPIPJZRHSRN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The IUPAC name of [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135387963) is [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(Cn2nc(N3CCCc4c3ccnc4N=C(c3ccccc3)c3ccccc3)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1.

What is the InChIKey of [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The InChIKey is PSHDPIPJZRHSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O3/c1-41(46-40(51)52)20-24-48(25-21-41)34-26-43-36-38(44-34)50(27-28-15-17-31(53-2)18-16-28)47-39(36)49-23-9-14-32-33(49)19-22-42-37(32)45-35(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-19,22,26,46H,9,14,20-21,23-25,27H2,1-2H3,(H,51,52).

What are the key properties of [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

[1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 707.84 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135387963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).