(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N6O2 — CID 171906916

IUPAC(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(c3ccc4nccn4n3)C2)c2cccc(=O)n21)N1CC=CC1
InChIInChI=1S/C22H22N6O2/c29-20-5-3-4-17-15-12-16(21(28(17)20)22(30)25-9-1-2-10-25)14-26(13-15)19-7-6-18-23-8-11-27(18)24-19/h1-8,11,15-16,21H,9-10,12-14H2/t15-,16+,21-/m1/s1
InChIKeyCYWTXMFGVKWDMA-VWKPWSFCSA-N
MW402.46 g/mol
LogP1.45
Rot. Bonds2

About (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171906916) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171906916
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(c3ccc4nccn4n3)C2)c2cccc(=O)n21)N1CC=CC1
InChIInChI=1S/C22H22N6O2/c29-20-5-3-4-17-15-12-16(21(28(17)20)22(30)25-9-1-2-10-25)14-26(13-15)19-7-6-18-23-8-11-27(18)24-19/h1-8,11,15-16,21H,9-10,12-14H2/t15-,16+,21-/m1/s1
InChIKeyCYWTXMFGVKWDMA-VWKPWSFCSA-N
XLogP1.45
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171906916) is (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H]1[C@H]2C[C@H](CN(c3ccc4nccn4n3)C2)c2cccc(=O)n21)N1CC=CC1.
What is the InChIKey of (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CYWTXMFGVKWDMA-VWKPWSFCSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-20-5-3-4-17-15-12-16(21(28(17)20)22(30)25-9-1-2-10-25)14-26(13-15)19-7-6-18-23-8-11-27(18)24-19/h1-8,11,15-16,21H,9-10,12-14H2/t15-,16+,21-/m1/s1.
What are the key properties of (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.46 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171906916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).