(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

C27H34N2O3 — CID 110072655

IUPAC(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
SMILESO=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2)N1CC(O)C1
InChIInChI=1S/C27H34N2O3/c30-25-18-29(19-25)27(31)22-10-11-26-23(16-22)15-20-6-4-7-21(14-20)17-28(24-8-5-9-24)12-2-1-3-13-32-26/h4,6-7,10-11,14,16,24-25,30H,1-3,5,8-9,12-13,15,17-19H2
InChIKeyZANFGTBQJDMLMW-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.01
Rot. Bonds2

About (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

(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 (PubChem CID 110072655) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110072655
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(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
SMILESO=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2)N1CC(O)C1
InChIInChI=1S/C27H34N2O3/c30-25-18-29(19-25)27(31)22-10-11-26-23(16-22)15-20-6-4-7-21(14-20)17-28(24-8-5-9-24)12-2-1-3-13-32-26/h4,6-7,10-11,14,16,24-25,30H,1-3,5,8-9,12-13,15,17-19H2
InChIKeyZANFGTBQJDMLMW-UHFFFAOYSA-N
XLogP4.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[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
15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133078602
(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
15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072668
(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-hydroxypiperidin-1-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 110072688
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
(4-hydroxypiperidin-1-yl)-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072850
5-(3-hydroxypiperidine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070693
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-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2)N1CC(O)C1.
What is the InChIKey of (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?
The InChIKey is ZANFGTBQJDMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c30-25-18-29(19-25)27(31)22-10-11-26-23(16-22)15-20-6-4-7-21(14-20)17-28(24-8-5-9-24)12-2-1-3-13-32-26/h4,6-7,10-11,14,16,24-25,30H,1-3,5,8-9,12-13,15,17-19H2.
What are the key properties of (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?
(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 has a molecular weight of 434.58 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110072655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).