N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide

C29H30N2O3 — CID 69348994

IUPACN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide
SMILESCOc1cccc2c1C(C1CC3CCC(C1)N3)c1ccc(-c3ccccc3NC(C)=O)cc1O2
InChIInChI=1S/C29H30N2O3/c1-17(32)30-24-7-4-3-6-22(24)18-10-13-23-27(16-18)34-26-9-5-8-25(33-2)29(26)28(23)19-14-20-11-12-21(15-19)31-20/h3-10,13,16,19-21,28,31H,11-12,14-15H2,1-2H3,(H,30,32)
InChIKeyHQPKEJVRFGSJCY-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.09
Rot. Bonds4

About N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide

N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide (PubChem CID 69348994) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide
PubChem CID69348994
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC NameN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide
SMILESCOc1cccc2c1C(C1CC3CCC(C1)N3)c1ccc(-c3ccccc3NC(C)=O)cc1O2
InChIInChI=1S/C29H30N2O3/c1-17(32)30-24-7-4-3-6-22(24)18-10-13-23-27(16-18)34-26-9-5-8-25(33-2)29(26)28(23)19-14-20-11-12-21(15-19)31-20/h3-10,13,16,19-21,28,31H,11-12,14-15H2,1-2H3,(H,30,32)
InChIKeyHQPKEJVRFGSJCY-UHFFFAOYSA-N
XLogP6.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide?
The IUPAC name of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide (CID 69348994) is N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide is COc1cccc2c1C(C1CC3CCC(C1)N3)c1ccc(-c3ccccc3NC(C)=O)cc1O2.
What is the InChIKey of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide?
The InChIKey is HQPKEJVRFGSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-17(32)30-24-7-4-3-6-22(24)18-10-13-23-27(16-18)34-26-9-5-8-25(33-2)29(26)28(23)19-14-20-11-12-21(15-19)31-20/h3-10,13,16,19-21,28,31H,11-12,14-15H2,1-2H3,(H,30,32).
What are the key properties of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide?
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-methoxy-9H-xanthen-3-yl]phenyl]acetamide is sourced from PubChem (CID 69348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).