PTSPOHULIACRKU-UHFFFAOYSA-N

Name: PTSPOHULIACRKU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₀H₃₃N₃O₄ — CID 69311379

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbenzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate

SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1

InChIInChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3

InChIKeyPTSPOHULIACRKU-UHFFFAOYSA-N

MW499.61 g/mol

LogP5.90

Rot. Bonds11

About PTSPOHULIACRKU-UHFFFAOYSA-N

PTSPOHULIACRKU-UHFFFAOYSA-N (PubChem CID 69311379) has the molecular formula C₃₀H₃₃N₃O₄ and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name	PTSPOHULIACRKU-UHFFFAOYSA-N
PubChem CID	69311379
Molecular Formula	C₃₀H₃₃N₃O₄
Molecular Weight	499.61 g/mol
Exact Mass	499.25
IUPAC Name	benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate
SMILES	CCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1
InChI	InChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3
InChIKey	PTSPOHULIACRKU-UHFFFAOYSA-N
XLogP	5.90
TPSA	82.79 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PTSPOHULIACRKU-UHFFFAOYSA-N?

The IUPAC name of PTSPOHULIACRKU-UHFFFAOYSA-N (CID 69311379) is benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for PTSPOHULIACRKU-UHFFFAOYSA-N?

The canonical SMILES for PTSPOHULIACRKU-UHFFFAOYSA-N is CCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1.

What is the InChIKey of PTSPOHULIACRKU-UHFFFAOYSA-N?

The InChIKey is PTSPOHULIACRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3.

What are the key properties of PTSPOHULIACRKU-UHFFFAOYSA-N?

PTSPOHULIACRKU-UHFFFAOYSA-N has a molecular weight of 499.61 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for PTSPOHULIACRKU-UHFFFAOYSA-N is sourced from PubChem (CID 69311379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 69311379 — identifiers, structure, computed properties (public domain)

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