methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate

C35H37N5O4 — CID 155553873

About methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate

methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate (PubChem CID 155553873) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate
• PubChem CID: 155553873
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate
• SMILES: COC(=O)CNCCn1nc(C(=O)NCc2cccc3ccccc23)c2c1CCN(Cc1ccc(OC)c3ccccc13)C2
• InChI: InChI=1S/C35H37N5O4/c1-43-32-15-14-26(28-12-5-6-13-29(28)32)22-39-18-16-31-30(23-39)34(38-40(31)19-17-36-21-33(41)44-2)35(42)37-20-25-10-7-9-24-8-3-4-11-27(24)25/h3-15,36H,16-23H2,1-2H3,(H,37,42)
• InChIKey: OLJCDBLTAHPMDH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate?

The IUPAC name of methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate (CID 155553873) is methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate.

What is the SMILES notation for methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate?

The canonical SMILES for methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate is COC(=O)CNCCn1nc(C(=O)NCc2cccc3ccccc23)c2c1CCN(Cc1ccc(OC)c3ccccc13)C2.

What is the InChIKey of methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate?

The InChIKey is OLJCDBLTAHPMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-43-32-15-14-26(28-12-5-6-13-29(28)32)22-39-18-16-31-30(23-39)34(38-40(31)19-17-36-21-33(41)44-2)35(42)37-20-25-10-7-9-24-8-3-4-11-27(24)25/h3-15,36H,16-23H2,1-2H3,(H,37,42).

What are the key properties of methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate?

methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate has a molecular weight of 591.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[5-[(4-methoxynaphthalen-1-yl)methyl]-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethylamino]acetate is sourced from PubChem (CID 155553873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).