8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane

C31H29N3O — CID 69349756

IUPAC8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane
SMILESc1ccc(CC2C3CCN2CC(C2c4ccccc4Oc4cc(-c5ccncc5)ccc42)C3)nc1
InChIInChI=1S/C31H29N3O/c1-2-7-29-26(6-1)31(27-9-8-22(18-30(27)35-29)21-10-14-32-15-11-21)24-17-23-12-16-34(20-24)28(23)19-25-5-3-4-13-33-25/h1-11,13-15,18,23-24,28,31H,12,16-17,19-20H2
InChIKeyGCEDGDUKBSGCCT-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.33
Rot. Bonds4

About 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane

8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane (PubChem CID 69349756) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane
PubChem CID69349756
Molecular FormulaC31H29N3O
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Name8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane
SMILESc1ccc(CC2C3CCN2CC(C2c4ccccc4Oc4cc(-c5ccncc5)ccc42)C3)nc1
InChIInChI=1S/C31H29N3O/c1-2-7-29-26(6-1)31(27-9-8-22(18-30(27)35-29)21-10-14-32-15-11-21)24-17-23-12-16-34(20-24)28(23)19-25-5-3-4-13-33-25/h1-11,13-15,18,23-24,28,31H,12,16-17,19-20H2
InChIKeyGCEDGDUKBSGCCT-UHFFFAOYSA-N
XLogP6.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-pyridin-4-yl-10-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine
CID 59814684
3-(9-piperidin-4-yl-9H-xanthen-3-yl)pyridine
CID 11624309
3-pyridin-4-yl-10-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazine
CID 11591035
2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
CID 58661997
5-cyclopropyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185554
9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol
CID 11639888
10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
CID 11619300
3-phenyl-9H-xanthen-9-ol
CID 15685341
3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 141148539
6-pyridin-4-yl-2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 131673441
2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]pyridine
CID 174571259
4-[4-(17-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]pyridine
CID 144879419

Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane (CID 69349756) is 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane is c1ccc(CC2C3CCN2CC(C2c4ccccc4Oc4cc(-c5ccncc5)ccc42)C3)nc1.
What is the InChIKey of 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane?
The InChIKey is GCEDGDUKBSGCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O/c1-2-7-29-26(6-1)31(27-9-8-22(18-30(27)35-29)21-10-14-32-15-11-21)24-17-23-12-16-34(20-24)28(23)19-25-5-3-4-13-33-25/h1-11,13-15,18,23-24,28,31H,12,16-17,19-20H2.
What are the key properties of 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane?
8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane has a molecular weight of 459.59 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-yl-9H-xanthen-9-yl)-1-azabicyclo[3.2.1]octane is sourced from PubChem (CID 69349756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).