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

C29H33N3O4 — CID 11842667

IUPAC[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1
InChIInChI=1S/C29H33N3O4/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34/h2-11,16,21H,12-15,17-20,22H2,1H3
InChIKeySELXSHINISBLTM-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.64
Rot. Bonds6

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

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 11842667) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID11842667
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1
InChIInChI=1S/C29H33N3O4/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34/h2-11,16,21H,12-15,17-20,22H2,1H3
InChIKeySELXSHINISBLTM-UHFFFAOYSA-N
XLogP4.64
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-Oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11950826
[9-[[2-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 11950827
3-[2-(2-Methoxyphenoxy)benzyl]-9-(1-oxidoisonicotinoyl)-3,9-diazaspiro[5.5]undecane
CID 11950828
[9-[[3-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 11951000
3-Isonicotinoyl-9-[2-(2-methoxyphenoxy)benzyl]-3,9-diazaspiro[5.5]undecane
CID 44457090
[3-[3-Methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
CID 49806001
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-pyridin-2-ylmethanone
CID 59633910
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 59633916
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
CID 59633936
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone
CID 59634027
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 59634050
[4-(3-Methoxybenzoyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
CID 122189057

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-2-yl)methanone?
The IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 11842667) is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1.
What is the InChIKey of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is SELXSHINISBLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34/h2-11,16,21H,12-15,17-20,22H2,1H3.
What are the key properties of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 487.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-2-yl)methanone is sourced from PubChem (CID 11842667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).