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

C42H43N9O3 — CID 135388980

IUPAC[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4nc(N=C(c5ccccc5)c5ccccc5)ccc43)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C42H43N9O3/c1-42(28-44-41(52)53)21-24-49(25-22-42)36-26-43-38-39(47-36)51(27-29-15-17-32(54-2)18-16-29)48-40(38)50-23-9-14-33-34(50)19-20-35(45-33)46-37(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-20,26,44H,9,14,21-25,27-28H2,1-2H3,(H,52,53)
InChIKeyQJBOFSBAWHVVMP-UHFFFAOYSA-N
MW721.87 g/mol
LogP7.41
Rot. Bonds10

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

[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388980) has the molecular formula C42H43N9O3 and a molecular weight of 721.87 g/mol. Its IUPAC name is [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID135388980
Molecular FormulaC42H43N9O3
Molecular Weight721.87 g/mol
Exact Mass721.35
IUPAC Name[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4nc(N=C(c5ccccc5)c5ccccc5)ccc43)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C42H43N9O3/c1-42(28-44-41(52)53)21-24-49(25-22-42)36-26-43-38-39(47-36)51(27-29-15-17-32(54-2)18-16-29)48-40(38)50-23-9-14-33-34(50)19-20-35(45-33)46-37(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-20,26,44H,9,14,21-25,27-28H2,1-2H3,(H,52,53)
InChIKeyQJBOFSBAWHVVMP-UHFFFAOYSA-N
XLogP7.41
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.87
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135388980) is [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is COc1ccc(Cn2nc(N3CCCc4nc(N=C(c5ccccc5)c5ccccc5)ccc43)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is QJBOFSBAWHVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O3/c1-42(28-44-41(52)53)21-24-49(25-22-42)36-26-43-38-39(47-36)51(27-29-15-17-32(54-2)18-16-29)48-40(38)50-23-9-14-33-34(50)19-20-35(45-33)46-37(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-20,26,44H,9,14,21-25,27-28H2,1-2H3,(H,52,53).
What are the key properties of [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 721.87 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).