(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

C20H28Cl2N4O2 — CID 119879911

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)C4C5CCC(C5)C4N)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-12-2-5-16-15(10-12)22-20(26-16)24-8-6-23(7-9-24)19(25)17-13-3-4-14(11-13)18(17)21;;/h2,5,10,13-14,17-18H,3-4,6-9,11,21H2,1H3;2*1H
InChIKeyKCVIUNSTRGQOCT-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.00
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119879911) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119879911
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)C4C5CCC(C5)C4N)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-12-2-5-16-15(10-12)22-20(26-16)24-8-6-23(7-9-24)19(25)17-13-3-4-14(11-13)18(17)21;;/h2,5,10,13-14,17-18H,3-4,6-9,11,21H2,1H3;2*1H
InChIKeyKCVIUNSTRGQOCT-UHFFFAOYSA-N
XLogP3.00
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119879911) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc2oc(N3CCN(C(=O)C4C5CCC(C5)C4N)CC3)nc2c1.Cl.Cl.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is KCVIUNSTRGQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2ClH/c1-12-2-5-16-15(10-12)22-20(26-16)24-8-6-23(7-9-24)19(25)17-13-3-4-14(11-13)18(17)21;;/h2,5,10,13-14,17-18H,3-4,6-9,11,21H2,1H3;2*1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119879911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).