[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C33H35F6N3O8 — CID 87631997

IUPAC[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O4.2C2HF3O2/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24;2*3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17-20,22H2,1H3;2*(H,6,7)
InChIKeyVLJYLTSNVPJTMA-UHFFFAOYSA-N
MW715.64 g/mol
LogP5.91
Rot. Bonds6

About [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87631997) has the molecular formula C33H35F6N3O8 and a molecular weight of 715.64 g/mol. Its IUPAC name is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID87631997
Molecular FormulaC33H35F6N3O8
Molecular Weight715.64 g/mol
Exact Mass715.23
IUPAC Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O4.2C2HF3O2/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24;2*3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17-20,22H2,1H3;2*(H,6,7)
InChIKeyVLJYLTSNVPJTMA-UHFFFAOYSA-N
XLogP5.91
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 87631997) is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VLJYLTSNVPJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.2C2HF3O2/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24;2*3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17-20,22H2,1H3;2*(H,6,7).
What are the key properties of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 715.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87631997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).