[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone

C29H26N3O2+ — CID 6976014

IUPAC[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Oc1ccccc1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C29H25N3O2/c33-29(26-15-8-16-30-28(26)34-21-9-2-1-3-10-21)32-19-17-31(18-20-32)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27/h1-16,27H,17-20H2/p+1
InChIKeyCIECNWHZOCKASK-UHFFFAOYSA-O
MW448.55 g/mol
LogP3.98
Rot. Bonds4

About [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone

[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone (PubChem CID 6976014) has the molecular formula C29H26N3O2+ and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone
PubChem CID6976014
Molecular FormulaC29H26N3O2+
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Oc1ccccc1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C29H25N3O2/c33-29(26-15-8-16-30-28(26)34-21-9-2-1-3-10-21)32-19-17-31(18-20-32)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27/h1-16,27H,17-20H2/p+1
InChIKeyCIECNWHZOCKASK-UHFFFAOYSA-O
XLogP3.98
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The IUPAC name of [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone (CID 6976014) is [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone is O=C(c1cccnc1Oc1ccccc1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The InChIKey is CIECNWHZOCKASK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N3O2/c33-29(26-15-8-16-30-28(26)34-21-9-2-1-3-10-21)32-19-17-31(18-20-32)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27/h1-16,27H,17-20H2/p+1.
What are the key properties of [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone has a molecular weight of 448.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(2-phenoxy-3-pyridinyl)methanone is sourced from PubChem (CID 6976014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).