(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine

C18H24N6O — CID 164573020

IUPAC(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine
SMILESCO/C(N)=C/C(=C\N)c1cc2c(N3CC4CCC(C3)N4)ccnn2c1
InChIInChI=1S/C18H24N6O/c1-25-18(20)7-12(8-19)13-6-17-16(4-5-21-24(17)9-13)23-10-14-2-3-15(11-23)22-14/h4-9,14-15,22H,2-3,10-11,19-20H2,1H3/b12-8+,18-7+
InChIKeyZAFBFHSLVVQMPG-BPBPCLDISA-N
MW340.43 g/mol
LogP1.02
Rot. Bonds4

About (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine

(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine (PubChem CID 164573020) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine
PubChem CID164573020
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine
SMILESCO/C(N)=C/C(=C\N)c1cc2c(N3CC4CCC(C3)N4)ccnn2c1
InChIInChI=1S/C18H24N6O/c1-25-18(20)7-12(8-19)13-6-17-16(4-5-21-24(17)9-13)23-10-14-2-3-15(11-23)22-14/h4-9,14-15,22H,2-3,10-11,19-20H2,1H3/b12-8+,18-7+
InChIKeyZAFBFHSLVVQMPG-BPBPCLDISA-N
XLogP1.02
TPSA93.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine (CID 164573020) is (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine is CO/C(N)=C/C(=C\N)c1cc2c(N3CC4CCC(C3)N4)ccnn2c1.
What is the InChIKey of (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine?
The InChIKey is ZAFBFHSLVVQMPG-BPBPCLDISA-N. The full InChI is InChI=1S/C18H24N6O/c1-25-18(20)7-12(8-19)13-6-17-16(4-5-21-24(17)9-13)23-10-14-2-3-15(11-23)22-14/h4-9,14-15,22H,2-3,10-11,19-20H2,1H3/b12-8+,18-7+.
What are the key properties of (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine?
(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine has a molecular weight of 340.43 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 164573020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).