(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one

C24H26N4O2 — CID 158833435

IUPAC(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1nn(C)c2ccc(-c3cc(O[C@H](C)[C@H]4CCC(=O)C4)c4cn(C)nc4c3)cc12
InChIInChI=1S/C24H26N4O2/c1-14-20-10-17(6-8-23(20)28(4)25-14)18-11-22-21(13-27(3)26-22)24(12-18)30-15(2)16-5-7-19(29)9-16/h6,8,10-13,15-16H,5,7,9H2,1-4H3/t15-,16+/m1/s1
InChIKeyVZBXPYGYLATBDY-CVEARBPZSA-N
MW402.50 g/mol
LogP4.57
Rot. Bonds4

About (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158833435) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID158833435
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1nn(C)c2ccc(-c3cc(O[C@H](C)[C@H]4CCC(=O)C4)c4cn(C)nc4c3)cc12
InChIInChI=1S/C24H26N4O2/c1-14-20-10-17(6-8-23(20)28(4)25-14)18-11-22-21(13-27(3)26-22)24(12-18)30-15(2)16-5-7-19(29)9-16/h6,8,10-13,15-16H,5,7,9H2,1-4H3/t15-,16+/m1/s1
InChIKeyVZBXPYGYLATBDY-CVEARBPZSA-N
XLogP4.57
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 158833435) is (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is Cc1nn(C)c2ccc(-c3cc(O[C@H](C)[C@H]4CCC(=O)C4)c4cn(C)nc4c3)cc12.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is VZBXPYGYLATBDY-CVEARBPZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-14-20-10-17(6-8-23(20)28(4)25-14)18-11-22-21(13-27(3)26-22)24(12-18)30-15(2)16-5-7-19(29)9-16/h6,8,10-13,15-16H,5,7,9H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158833435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).