[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

C28H44Cl2N6O2 — CID 154922804

IUPAC[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
SMILESCl.Cl.NC1CCC(n2cc(C(=O)N3CCCCN4CCCCC4CCc4cccc(c4)OCC3)nn2)CC1
InChIInChI=1S/C28H42N6O2.2ClH/c29-23-10-13-25(14-11-23)34-21-27(30-31-34)28(35)33-17-4-3-16-32-15-2-1-7-24(32)12-9-22-6-5-8-26(20-22)36-19-18-33;;/h5-6,8,20-21,23-25H,1-4,7,9-19,29H2;2*1H
InChIKeyVNEJIGLWWFRZAE-UHFFFAOYSA-N
MW567.61 g/mol
LogP4.67
Rot. Bonds2

About [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

[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 (PubChem CID 154922804) has the molecular formula C28H44Cl2N6O2 and a molecular weight of 567.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154922804
Molecular FormulaC28H44Cl2N6O2
Molecular Weight567.61 g/mol
Exact Mass566.29
IUPAC Name[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
SMILESCl.Cl.NC1CCC(n2cc(C(=O)N3CCCCN4CCCCC4CCc4cccc(c4)OCC3)nn2)CC1
InChIInChI=1S/C28H42N6O2.2ClH/c29-23-10-13-25(14-11-23)34-21-27(30-31-34)28(35)33-17-4-3-16-32-15-2-1-7-24(32)12-9-22-6-5-8-26(20-22)36-19-18-33;;/h5-6,8,20-21,23-25H,1-4,7,9-19,29H2;2*1H
InChIKeyVNEJIGLWWFRZAE-UHFFFAOYSA-N
XLogP4.67
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cl.Cl.NC1CCC(n2cc(C(=O)N3CCCCN4CCCCC4CCc4cccc(c4)OCC3)nn2)CC1.
What is the InChIKey of [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?
The InChIKey is VNEJIGLWWFRZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O2.2ClH/c29-23-10-13-25(14-11-23)34-21-27(30-31-34)28(35)33-17-4-3-16-32-15-2-1-7-24(32)12-9-22-6-5-8-26(20-22)36-19-18-33;;/h5-6,8,20-21,23-25H,1-4,7,9-19,29H2;2*1H.
What are the key properties of [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?
[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 has a molecular weight of 567.61 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154922804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).