3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride

C22H37Cl2N3O2 — CID 154923333

IUPAC3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1
InChIInChI=1S/C22H35N3O2.2ClH/c23-12-11-22(26)25-15-4-3-14-24-13-2-1-7-20(24)10-9-19-6-5-8-21(18-19)27-17-16-25;;/h5-6,8,18,20H,1-4,7,9-17,23H2;2*1H
InChIKeyDPSZCFWZOQSVSY-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.67
Rot. Bonds2

About 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride

3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride (PubChem CID 154923333) has the molecular formula C22H37Cl2N3O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride
PubChem CID154923333
Molecular FormulaC22H37Cl2N3O2
Molecular Weight446.46 g/mol
Exact Mass445.23
IUPAC Name3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1
InChIInChI=1S/C22H35N3O2.2ClH/c23-12-11-22(26)25-15-4-3-14-24-13-2-1-7-20(24)10-9-19-6-5-8-21(18-19)27-17-16-25;;/h5-6,8,18,20H,1-4,7,9-17,23H2;2*1H
InChIKeyDPSZCFWZOQSVSY-UHFFFAOYSA-N
XLogP3.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)butan-1-one;dihydrochloride
CID 154922802
[1-(4-aminocyclohexyl)triazol-4-yl]-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)methanone;dihydrochloride
CID 154922804
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide
CID 154570617
4-amino-1-(4-cyclobutylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119887218
(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
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113
4-amino-1-(4-pyrrolidin-1-ylazepan-1-yl)pentan-1-one;dihydrochloride
CID 120565731
3-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119300363
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride (CID 154923333) is 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride is Cl.Cl.NCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1.
What is the InChIKey of 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride?
The InChIKey is DPSZCFWZOQSVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.2ClH/c23-12-11-22(26)25-15-4-3-14-24-13-2-1-7-20(24)10-9-19-6-5-8-21(18-19)27-17-16-25;;/h5-6,8,18,20H,1-4,7,9-17,23H2;2*1H.
What are the key properties of 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride?
3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride has a molecular weight of 446.46 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154923333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).