9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate

C27H29N3O3 — CID 11626422

IUPAC9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
SMILESC[N@@+]1(CCCc2cnccn2)CCCC(OC(=O)C2([O-])c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H29N3O3/c1-30(16-6-8-20-18-28-14-15-29-20)17-7-9-21(19-30)33-26(31)27(32)24-12-4-2-10-22(24)23-11-3-5-13-25(23)27/h2-5,10-15,18,21H,6-9,16-17,19H2,1H3/t21?,30-/m1/s1
InChIKeyBCJYCZRHNJGRJL-OOWVFKJZSA-N
MW443.55 g/mol
LogP2.85
Rot. Bonds6

About 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate

9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate (PubChem CID 11626422) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate.

Molecular Properties

Compound Name9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
PubChem CID11626422
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
SMILESC[N@@+]1(CCCc2cnccn2)CCCC(OC(=O)C2([O-])c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H29N3O3/c1-30(16-6-8-20-18-28-14-15-29-20)17-7-9-21(19-30)33-26(31)27(32)24-12-4-2-10-22(24)23-11-3-5-13-25(23)27/h2-5,10-15,18,21H,6-9,16-17,19H2,1H3/t21?,30-/m1/s1
InChIKeyBCJYCZRHNJGRJL-OOWVFKJZSA-N
XLogP2.85
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate?
The IUPAC name of 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate (CID 11626422) is 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate.
What is the SMILES notation for 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate?
The canonical SMILES for 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate is C[N@@+]1(CCCc2cnccn2)CCCC(OC(=O)C2([O-])c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate?
The InChIKey is BCJYCZRHNJGRJL-OOWVFKJZSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-30(16-6-8-20-18-28-14-15-29-20)17-7-9-21(19-30)33-26(31)27(32)24-12-4-2-10-22(24)23-11-3-5-13-25(23)27/h2-5,10-15,18,21H,6-9,16-17,19H2,1H3/t21?,30-/m1/s1.
What are the key properties of 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate?
9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate has a molecular weight of 443.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate is sourced from PubChem (CID 11626422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).