[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

C29H40N2O3 — CID 110070800

IUPAC[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
SMILESCC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CC(O)C3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C29H40N2O3/c1-29(2,3)12-14-30-13-5-4-6-15-34-27-11-10-24(28(33)31-20-26(32)21-31)18-25(27)17-22-8-7-9-23(16-22)19-30/h7-11,16,18,26,32H,4-6,12-15,17,19-21H2,1-3H3
InChIKeyLDHIFZLKMRYTPW-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.89
Rot. Bonds3

About [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

[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 (PubChem CID 110070800) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110070800
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name[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
SMILESCC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CC(O)C3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C29H40N2O3/c1-29(2,3)12-14-30-13-5-4-6-15-34-27-11-10-24(28(33)31-20-26(32)21-31)18-25(27)17-22-8-7-9-23(16-22)19-30/h7-11,16,18,26,32H,4-6,12-15,17,19-21H2,1-3H3
InChIKeyLDHIFZLKMRYTPW-UHFFFAOYSA-N
XLogP4.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.89
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)-(3-hydroxyazetidin-1-yl)methanone
CID 110072655
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
(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-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
N-(cyclopropylmethyl)-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993738
2-[(15-propyl-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 110072755
N-[2-(4-fluorophenyl)-2-methylpropyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993743
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
15-[(4-propoxyphenyl)methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133080487
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CC(O)C3)cc2Cc2cccc(c2)C1.
What is the InChIKey of [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?
The InChIKey is LDHIFZLKMRYTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-29(2,3)12-14-30-13-5-4-6-15-34-27-11-10-24(28(33)31-20-26(32)21-31)18-25(27)17-22-8-7-9-23(16-22)19-30/h7-11,16,18,26,32H,4-6,12-15,17,19-21H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 464.65 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110070800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).