ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate

C30H27N5O4 — CID 90436439

IUPACethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)OCC)c4)ccn3n2)c1
InChIInChI=1S/C30H27N5O4/c1-3-38-29(36)23-12-21(16-31-18-23)25-10-11-35-28(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)39-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3
InChIKeyQEYDZGHIBMAGRN-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.42
Rot. Bonds9

About ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate

ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate (PubChem CID 90436439) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate
PubChem CID90436439
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Nameethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)OCC)c4)ccn3n2)c1
InChIInChI=1S/C30H27N5O4/c1-3-38-29(36)23-12-21(16-31-18-23)25-10-11-35-28(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)39-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3
InChIKeyQEYDZGHIBMAGRN-UHFFFAOYSA-N
XLogP5.42
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate (CID 90436439) is ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(=O)OCC)c4)ccn3n2)c1.
What is the InChIKey of ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate?
The InChIKey is QEYDZGHIBMAGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-3-38-29(36)23-12-21(16-31-18-23)25-10-11-35-28(25)27(33-15-20-8-6-5-7-9-20)14-26(34-35)22-13-24(19-32-17-22)30(37)39-4-2/h5-14,16-19,33H,3-4,15H2,1-2H3.
What are the key properties of ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate?
ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(benzylamino)-2-(5-ethoxycarbonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90436439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).