9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide

C26H27N3O2 — CID 90964746

IUPAC9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C26H27N3O2/c27-26(28)17-5-8-22-24(13-17)31-23-4-2-1-3-21(23)25(22)18-11-19-6-7-20(12-18)29(19)14-16-9-10-30-15-16/h1-5,8-10,13,15,18-20,25H,6-7,11-12,14H2,(H3,27,28)
InChIKeyGYPUIFFLFXLMON-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.24
Rot. Bonds4

About 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide

9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide (PubChem CID 90964746) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide.

Molecular Properties

Compound Name9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
PubChem CID90964746
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C26H27N3O2/c27-26(28)17-5-8-22-24(13-17)31-23-4-2-1-3-21(23)25(22)18-11-19-6-7-20(12-18)29(19)14-16-9-10-30-15-16/h1-5,8-10,13,15,18-20,25H,6-7,11-12,14H2,(H3,27,28)
InChIKeyGYPUIFFLFXLMON-UHFFFAOYSA-N
XLogP5.24
TPSA75.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane
CID 11683799
N,N-diethyl-9-[1-(furan-3-ylmethyl)piperidin-4-yl]-9H-xanthene-3-carboxamide
CID 11655206
10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
CID 11619300
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
CID 11627882
3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide
CID 102667935
(6aR)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 67561140
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790876
7,8-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene-3-carboximidamide
CID 20814090
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide
CID 59814714
3-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 61288397

Frequently Asked Questions

What is the IUPAC name of 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The IUPAC name of 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide (CID 90964746) is 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide.
What is the SMILES notation for 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The canonical SMILES for 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccoc1.
What is the InChIKey of 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The InChIKey is GYPUIFFLFXLMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c27-26(28)17-5-8-22-24(13-17)31-23-4-2-1-3-21(23)25(22)18-11-19-6-7-20(12-18)29(19)14-16-9-10-30-15-16/h1-5,8-10,13,15,18-20,25H,6-7,11-12,14H2,(H3,27,28).
What are the key properties of 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide has a molecular weight of 413.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide is sourced from PubChem (CID 90964746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).