(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone

C28H36N2O3 — CID 110072983

IUPAC(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
SMILESCN1CCCCCOc2ccc(C(=O)N3C4CCC3CC(O)C4)cc2Cc2cccc(c2)C1
InChIInChI=1S/C28H36N2O3/c1-29-12-3-2-4-13-33-27-11-8-22(16-23(27)15-20-6-5-7-21(14-20)19-29)28(32)30-24-9-10-25(30)18-26(31)17-24/h5-8,11,14,16,24-26,31H,2-4,9-10,12-13,15,17-19H2,1H3
InChIKeyRSSYOBYXWFXRKL-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.40
Rot. Bonds1

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone (PubChem CID 110072983) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
PubChem CID110072983
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
SMILESCN1CCCCCOc2ccc(C(=O)N3C4CCC3CC(O)C4)cc2Cc2cccc(c2)C1
InChIInChI=1S/C28H36N2O3/c1-29-12-3-2-4-13-33-27-11-8-22(16-23(27)15-20-6-5-7-21(14-20)19-29)28(32)30-24-9-10-25(30)18-26(31)17-24/h5-8,11,14,16,24-26,31H,2-4,9-10,12-13,15,17-19H2,1H3
InChIKeyRSSYOBYXWFXRKL-UHFFFAOYSA-N
XLogP4.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone with MolForge

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Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072683
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072627
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072876
(15-cyclobutyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 110072655
(15-cyclobutyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)-pyrrolidin-1-ylmethanone
CID 110072659
2-[(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072742
N-(3-hydroxypropyl)-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072948
N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993823
[15-(3,3-dimethylbutyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 110070800
N-[2-(4-fluorophenyl)ethyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072938
N-[(2-methoxyphenyl)methyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072916
15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072901

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone (CID 110072983) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone.
What is the SMILES notation for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The canonical SMILES for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone is CN1CCCCCOc2ccc(C(=O)N3C4CCC3CC(O)C4)cc2Cc2cccc(c2)C1.
What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The InChIKey is RSSYOBYXWFXRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-29-12-3-2-4-13-33-27-11-8-22(16-23(27)15-20-6-5-7-21(14-20)19-29)28(32)30-24-9-10-25(30)18-26(31)17-24/h5-8,11,14,16,24-26,31H,2-4,9-10,12-13,15,17-19H2,1H3.
What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone has a molecular weight of 448.61 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone is sourced from PubChem (CID 110072983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).