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

C30H32N2O4 — CID 110064957

IUPAC9,12-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
SMILESCOCCn1c(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)cc2ccccc21
InChIInChI=1S/C30H32N2O4/c1-34-15-14-32-27-11-4-2-9-25(27)21-28(32)30(33)31-13-16-35-17-18-36-29-12-5-3-10-26(29)20-23-7-6-8-24(19-23)22-31/h2-12,19,21H,13-18,20,22H2,1H3
InChIKeyHQYIWNJUANXEAE-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.93
Rot. Bonds4

About 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

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 (PubChem CID 110064957) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 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-[1-(2-methoxyethyl)indol-2-yl]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-[1-(2-methoxyethyl)indol-2-yl]methanone
PubChem CID110064957
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name9,12-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
SMILESCOCCn1c(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)cc2ccccc21
InChIInChI=1S/C30H32N2O4/c1-34-15-14-32-27-11-4-2-9-25(27)21-28(32)30(33)31-13-16-35-17-18-36-29-12-5-3-10-26(29)20-23-7-6-8-24(19-23)22-31/h2-12,19,21H,13-18,20,22H2,1H3
InChIKeyHQYIWNJUANXEAE-UHFFFAOYSA-N
XLogP4.93
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.93
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-[1-(2-methoxyethyl)indol-2-yl]methanone with MolForge

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Related Compounds

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
[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605111
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071240
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
[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 138005082
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390
(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
2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361
2-(dimethylamino)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133078387
(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

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-[1-(2-methoxyethyl)indol-2-yl]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-[1-(2-methoxyethyl)indol-2-yl]methanone (CID 110064957) is 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.
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-[1-(2-methoxyethyl)indol-2-yl]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-[1-(2-methoxyethyl)indol-2-yl]methanone is COCCn1c(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)cc2ccccc21.
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-[1-(2-methoxyethyl)indol-2-yl]methanone?
The InChIKey is HQYIWNJUANXEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-34-15-14-32-27-11-4-2-9-25(27)21-28(32)30(33)31-13-16-35-17-18-36-29-12-5-3-10-26(29)20-23-7-6-8-24(19-23)22-31/h2-12,19,21H,13-18,20,22H2,1H3.
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-[1-(2-methoxyethyl)indol-2-yl]methanone?
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 has a molecular weight of 484.60 g/mol, XLogP of 4.93, 4 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-[1-(2-methoxyethyl)indol-2-yl]methanone is sourced from PubChem (CID 110064957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).