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

C23H39Cl2N3O2 — CID 154922802

IUPAC4-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1
InChIInChI=1S/C23H37N3O2.2ClH/c24-13-6-10-23(27)26-16-4-3-15-25-14-2-1-8-21(25)12-11-20-7-5-9-22(19-20)28-18-17-26;;/h5,7,9,19,21H,1-4,6,8,10-18,24H2;2*1H
InChIKeyQKTGZBXECPIBBM-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.06
Rot. Bonds3

About 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

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 (PubChem CID 154922802) has the molecular formula C23H39Cl2N3O2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)butan-1-one;dihydrochloride
PubChem CID154922802
Molecular FormulaC23H39Cl2N3O2
Molecular Weight460.49 g/mol
Exact Mass459.24
IUPAC Name4-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1
InChIInChI=1S/C23H37N3O2.2ClH/c24-13-6-10-23(27)26-16-4-3-15-25-14-2-1-8-21(25)12-11-20-7-5-9-22(19-20)28-18-17-26;;/h5,7,9,19,21H,1-4,6,8,10-18,24H2;2*1H
InChIKeyQKTGZBXECPIBBM-UHFFFAOYSA-N
XLogP4.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.NCCCC(=O)N1CCCCN2CCCCC2CCc2cccc(c2)OCC1.
What is the InChIKey of 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?
The InChIKey is QKTGZBXECPIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2.2ClH/c24-13-6-10-23(27)26-16-4-3-15-25-14-2-1-8-21(25)12-11-20-7-5-9-22(19-20)28-18-17-26;;/h5,7,9,19,21H,1-4,6,8,10-18,24H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 460.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154922802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).