1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]

C21H20N6 — CID 175692209

IUPAC1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]
SMILESc1ccc2ncc(-c3cc4n(n3)CCC43CN(Cc4cnc[nH]4)C3)cc2c1
InChIInChI=1S/C21H20N6/c1-2-4-18-15(3-1)7-16(9-23-18)19-8-20-21(5-6-27(20)25-19)12-26(13-21)11-17-10-22-14-24-17/h1-4,7-10,14H,5-6,11-13H2,(H,22,24)
InChIKeyLICBMDKWJNSYFU-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.98
Rot. Bonds3

About 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]

1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine] (PubChem CID 175692209) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine].

Molecular Properties

Compound Name1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]
PubChem CID175692209
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]
SMILESc1ccc2ncc(-c3cc4n(n3)CCC43CN(Cc4cnc[nH]4)C3)cc2c1
InChIInChI=1S/C21H20N6/c1-2-4-18-15(3-1)7-16(9-23-18)19-8-20-21(5-6-27(20)25-19)12-26(13-21)11-17-10-22-14-24-17/h1-4,7-10,14H,5-6,11-13H2,(H,22,24)
InChIKeyLICBMDKWJNSYFU-UHFFFAOYSA-N
XLogP2.98
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]?
The IUPAC name of 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine] (CID 175692209) is 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine].
What is the SMILES notation for 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]?
The canonical SMILES for 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine] is c1ccc2ncc(-c3cc4n(n3)CCC43CN(Cc4cnc[nH]4)C3)cc2c1.
What is the InChIKey of 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]?
The InChIKey is LICBMDKWJNSYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c1-2-4-18-15(3-1)7-16(9-23-18)19-8-20-21(5-6-27(20)25-19)12-26(13-21)11-17-10-22-14-24-17/h1-4,7-10,14H,5-6,11-13H2,(H,22,24).
What are the key properties of 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]?
1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine] has a molecular weight of 356.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine] is sourced from PubChem (CID 175692209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).