9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C31H36N2O4 — CID 133073630

IUPAC9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCCC2)c1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1
InChIInChI=1S/C31H36N2O4/c34-31(28-10-6-11-29(23-28)36-18-15-32-13-3-4-14-32)33-16-17-35-19-20-37-30-12-2-1-9-27(30)22-25-7-5-8-26(21-25)24-33/h1-2,5-12,21,23H,3-4,13-20,22,24H2
InChIKeyCIMYCGBZEWPLKJ-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.80
Rot. Bonds5

About 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 133073630) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID133073630
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCCC2)c1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1
InChIInChI=1S/C31H36N2O4/c34-31(28-10-6-11-29(23-28)36-18-15-32-13-3-4-14-32)33-16-17-35-19-20-37-30-12-2-1-9-27(30)22-25-7-5-8-26(21-25)24-33/h1-2,5-12,21,23H,3-4,13-20,22,24H2
InChIKeyCIMYCGBZEWPLKJ-UHFFFAOYSA-N
XLogP4.80
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

(3-methoxyphenyl)-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methanone
CID 110074967
[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
CID 110072590
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 110064957
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 110064968
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 133073668
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26274628
(4-methyl-1,4-diazepan-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 110072682
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
(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

Frequently Asked Questions

What is the IUPAC name of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 133073630) is 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is O=C(c1cccc(OCCN2CCCC2)c1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1.
What is the InChIKey of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is CIMYCGBZEWPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c34-31(28-10-6-11-29(23-28)36-18-15-32-13-3-4-14-32)33-16-17-35-19-20-37-30-12-2-1-9-27(30)22-25-7-5-8-26(21-25)24-33/h1-2,5-12,21,23H,3-4,13-20,22,24H2.
What are the key properties of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 500.64 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 133073630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).